/15H2O/15-agua/water CONF287

Title:	/15H2O/15-agua/water CONF287_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496781
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF287_orca
O	1.388642	3.069134	-0.647487
H	-1.952995	3.612026	0.440324
H	-0.839828	5.210023	-0.453494
O	2.848678	-2.217410	-1.162173
H	3.517360	-2.511038	-1.789651
O	3.648008	0.246004	-0.464867
H	3.217892	0.612228	0.339210
H	3.142187	-1.318551	-0.871085
H	3.297007	0.787303	-1.178373
O	-2.720696	2.987811	0.505390
H	-3.503909	3.534220	0.620950
O	-0.627621	4.617003	0.273835
H	0.116123	4.063929	-0.065619
O	-2.648623	1.234935	-1.649129
H	-2.742419	1.912102	-0.950938
H	-2.939136	0.410133	-1.212984
O	-1.417758	-2.919942	-0.596549
H	-0.794876	-2.538612	-1.255461
H	-0.912883	-2.918826	0.239034
O	-2.485137	0.619341	1.960432
H	-2.579190	1.492243	1.532808
H	-2.846370	-0.003562	1.301709
O	-3.251684	-1.047698	-0.172557
H	-4.113099	-1.471106	-0.236116
H	-2.581677	-1.762594	-0.341376
O	2.331710	-4.026893	0.794926
H	2.599781	-3.390113	0.096614
H	1.918863	-4.751090	0.311822
O	0.001725	0.761506	-1.281920
H	-0.946411	0.968344	-1.462356
H	0.012905	0.439622	-0.353647
O	0.167050	-2.724582	1.695133
H	-0.118562	-3.110547	2.528954
H	0.983449	-3.215823	1.430394
O	0.073376	-0.006807	1.372183
H	0.140814	-0.974110	1.514366
H	-0.833764	0.250571	1.666928
O	0.351480	-1.770462	-2.352215
H	0.217973	-0.844003	-2.066876
H	1.228552	-1.992501	-1.985575
O	2.326880	1.413960	1.613183
H	2.703210	1.380982	2.497230
H	0.898873	2.282809	-0.970104
H	1.490152	0.896257	1.648299
H	1.814726	2.745479	0.159377

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.968158
O1	H43	0.980950
H2	O10	0.991586
H3	O12	0.962139
O4	H8	0.989357
O4	H5	0.962851
O6	H9	0.961924
O6	H7	0.982680
O10	H11	0.961946
O12	H13	0.987054
O14	H15	0.977151
O14	H16	0.977199
O17	H18	0.983646
O17	H19	0.976268
O20	H21	0.976558
O20	H22	0.975917
O23	H24	0.961951
O23	H25	0.994226
O26	H27	0.982339
O26	H28	0.963480
O29	H30	0.987067
O29	H31	0.982560
O32	H34	0.988894
O32	H33	0.962185
O35	H36	0.980020
O35	H37	0.987938
O38	H39	0.978554
O38	H40	0.976208
O41	H42	0.961380
O41	H44	0.984562

Solvation input


CPCM Dielectric	-0.10060190Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34196966	Eh
Nuclear Repulsion	1438.96427554	Eh
Electronic Energy	-2583.30624520	Eh
One Electron Energy	-4448.68017844	Eh
Two Electron Energy	1865.37393324	Eh
Potential Energy	-2281.44280607	Eh
Kinetic Energy	1137.10083640	Eh
Virial Ratio	2.00636807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31406	0.48849	0.17443
y	-0.56268	-0.09490	-0.65758
z	1.13034	0.42146	1.55180
μ [Debye]			4.30677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34196966	Eh
Dispersion correction	-0.02003579	Eh
Final Single Point Energy	-1144.21862443	Eh
CPCM Dielectric	-0.1006019	Eh
Nuclear Repulsion	1438.96427554	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF287_orca
O	1.387740	3.065852	-0.646880
H	-1.951250	3.610235	0.437359
H	-0.839702	5.206856	-0.458030
O	2.850880	-2.215791	-1.165164
H	3.519752	-2.511918	-1.791032
O	3.646350	0.246691	-0.466006
H	3.215118	0.611027	0.338129
H	3.145256	-1.317075	-0.872719
H	3.297077	0.789706	-1.180074
O	-2.719635	2.987535	0.505630
H	-3.500906	3.536392	0.622186
O	-0.626510	4.616947	0.271599
H	0.117602	4.063050	-0.065463
O	-2.649714	1.235221	-1.647842
H	-2.743621	1.912907	-0.949853
H	-2.939732	0.410236	-1.211804
O	-1.417548	-2.918842	-0.597763
H	-0.794054	-2.536031	-1.255366
H	-0.914002	-2.918004	0.238338
O	-2.483879	0.618551	1.959159
H	-2.577655	1.492078	1.532701
H	-2.845710	-0.003844	1.300327
O	-3.252226	-1.047120	-0.172444
H	-4.113852	-1.469868	-0.236676
H	-2.582246	-1.762273	-0.339554
O	2.330425	-4.019392	0.795938
H	2.592045	-3.385509	0.092362
H	1.929676	-4.753339	0.318607
O	0.000211	0.760585	-1.281882
H	-0.948167	0.967675	-1.461365
H	0.012139	0.438116	-0.353889
O	0.163184	-2.726353	1.693318
H	-0.120143	-3.109659	2.529151
H	0.981912	-3.214589	1.429223
O	0.074617	-0.007581	1.372174
H	0.141176	-0.975003	1.513719
H	-0.832510	0.250396	1.666471
O	0.351868	-1.769313	-2.350567
H	0.218059	-0.842735	-2.065396
H	1.228668	-1.992157	-1.984458
O	2.327432	1.410977	1.616071
H	2.702929	1.378622	2.500977
H	0.896368	2.280252	-0.968360
H	1.490151	0.894028	1.650763
H	1.813253	2.744152	0.161015

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.968115
O1	H43	0.980797
H2	O10	0.991379
H3	O12	0.962186
O4	H8	0.989885
O4	H5	0.962700
O6	H9	0.962679
O6	H7	0.982515
O10	H11	0.961880
O12	H13	0.986973
O14	H15	0.977377
O14	H16	0.977159
O17	H18	0.983733
O17	H19	0.976025
O20	H21	0.976581
O20	H22	0.975888
O23	H24	0.961894
O23	H25	0.994104
O26	H27	0.982483
O26	H28	0.962872
O29	H30	0.987178
O29	H31	0.982497
O32	H34	0.989159
O32	H33	0.962193
O35	H36	0.979985
O35	H37	0.987949
O38	H39	0.978659
O38	H40	0.975947
O41	H42	0.961823
O41	H44	0.984621

Solvation input


CPCM Dielectric	-0.10057775Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34210681	Eh
Nuclear Repulsion	1439.31442767	Eh
Electronic Energy	-2583.65653449	Eh
One Electron Energy	-4449.39096071	Eh
Two Electron Energy	1865.73442622	Eh
Potential Energy	-2281.44585345	Eh
Kinetic Energy	1137.10374663	Eh
Virial Ratio	2.00636561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30694	0.48977	0.18283
y	-0.56785	-0.09376	-0.66161
z	1.13751	0.41973	1.55725
μ [Debye]			4.32566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34210681	Eh
Dispersion correction	-0.02004556	Eh
Final Single Point Energy	-1144.21868963	Eh
CPCM Dielectric	-0.10057775	Eh
Nuclear Repulsion	1439.31442767	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF287_orca
O	1.385708	3.057565	-0.644191
H	-1.946827	3.607295	0.435477
H	-0.839919	5.202709	-0.466386
O	2.855841	-2.213568	-1.169031
H	3.524545	-2.512237	-1.793657
O	3.641998	0.247764	-0.469793
H	3.214442	0.611358	0.336468
H	3.147153	-1.312513	-0.877729
H	3.294024	0.793565	-1.183139
O	-2.716829	2.987176	0.504643
H	-3.494887	3.540223	0.622902
O	-0.623608	4.616002	0.264952
H	0.118277	4.059677	-0.072650
O	-2.652686	1.235228	-1.644962
H	-2.745362	1.914366	-0.947819
H	-2.943214	0.410709	-1.208326
O	-1.417604	-2.915654	-0.598455
H	-0.792308	-2.533293	-1.255105
H	-0.915366	-2.915711	0.238384
O	-2.480600	0.617851	1.957028
H	-2.574437	1.491489	1.530934
H	-2.842566	-0.005280	1.298870
O	-3.253762	-1.045712	-0.170002
H	-4.115170	-1.468494	-0.235998
H	-2.582791	-1.758068	-0.343858
O	2.329497	-4.004822	0.798416
H	2.586891	-3.370466	0.093088
H	1.942222	-4.746756	0.323475
O	-0.004257	0.758244	-1.281292
H	-0.952930	0.965949	-1.459817
H	0.008522	0.435457	-0.353483
O	0.157568	-2.728764	1.690970
H	-0.126267	-3.108996	2.527992
H	0.976968	-3.217262	1.426536
O	0.076983	-0.009635	1.372184
H	0.142517	-0.977203	1.512944
H	-0.830100	0.248814	1.666334
O	0.352370	-1.767215	-2.345693
H	0.217792	-0.840111	-2.061582
H	1.230570	-1.989806	-1.983526
O	2.328758	1.403536	1.623413
H	2.702771	1.370834	2.509324
H	0.894749	2.271951	-0.966194
H	1.491151	0.886586	1.656293
H	1.811041	2.738878	0.164752

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.967914
O1	H43	0.980773
H2	O10	0.991077
H3	O12	0.962222
O4	H8	0.990767
O4	H5	0.962562
O6	H9	0.963248
O6	H7	0.982375
O10	H11	0.961884
O12	H13	0.986846
O14	H15	0.977663
O14	H16	0.977184
O17	H18	0.984065
O17	H19	0.975983
O20	H21	0.976527
O20	H22	0.975953
O23	H24	0.961834
O23	H25	0.993921
O26	H27	0.982928
O26	H28	0.962298
O29	H30	0.987417
O29	H31	0.982438
O32	H34	0.989935
O32	H33	0.962156
O35	H36	0.979947
O35	H37	0.987988
O38	H39	0.978955
O38	H40	0.975678
O41	H42	0.962182
O41	H44	0.984837

Solvation input


CPCM Dielectric	-0.10041450Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34231643	Eh
Nuclear Repulsion	1440.15168206	Eh
Electronic Energy	-2584.49399848	Eh
One Electron Energy	-4451.08262398	Eh
Two Electron Energy	1866.58862549	Eh
Potential Energy	-2281.44874772	Eh
Kinetic Energy	1137.10643130	Eh
Virial Ratio	2.00636342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29737	0.49285	0.19548
y	-0.56795	-0.09194	-0.65989
z	1.13045	0.41511	1.54556
μ [Debye]			4.30039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34231643	Eh
Dispersion correction	-0.02006935	Eh
Final Single Point Energy	-1144.21872083	Eh
CPCM Dielectric	-0.1004145	Eh
Nuclear Repulsion	1440.15168206	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF287_orca
O	1.384724	3.049115	-0.642670
H	-1.944553	3.607813	0.430707
H	-0.835787	5.197143	-0.478993
O	2.860009	-2.208943	-1.172174
H	3.527866	-2.511450	-1.795901
O	3.639413	0.250620	-0.473071
H	3.210372	0.608167	0.335005
H	3.152380	-1.307493	-0.882028
H	3.289089	0.796980	-1.184370
O	-2.713666	2.987177	0.504925
H	-3.491115	3.541137	0.623368
O	-0.621310	4.615035	0.256516
H	0.122256	4.056636	-0.074685
O	-2.655288	1.236526	-1.642843
H	-2.747543	1.914566	-0.944425
H	-2.945651	0.411012	-1.207731
O	-1.418075	-2.912411	-0.601610
H	-0.792376	-2.527381	-1.256813
H	-0.916199	-2.915144	0.235899
O	-2.477718	0.616256	1.954833
H	-2.569989	1.490842	1.530471
H	-2.840652	-0.005379	1.295531
O	-3.254859	-1.043955	-0.171797
H	-4.117460	-1.464777	-0.234791
H	-2.585391	-1.760212	-0.334820
O	2.329546	-3.987646	0.800369
H	2.588008	-3.358740	0.090001
H	1.950472	-4.737570	0.330966
O	-0.009192	0.755695	-1.279740
H	-0.958066	0.964234	-1.457591
H	0.004528	0.432649	-0.351949
O	0.150604	-2.731427	1.687956
H	-0.131035	-3.111579	2.525663
H	0.976373	-3.211674	1.425054
O	0.078525	-0.012744	1.372870
H	0.141409	-0.980614	1.513323
H	-0.828336	0.247508	1.666410
O	0.353784	-1.764196	-2.343478
H	0.217575	-0.837474	-2.057893
H	1.231534	-1.987539	-1.980771
O	2.330694	1.395236	1.630923
H	2.703862	1.360081	2.516897
H	0.890719	2.264602	-0.963413
H	1.491995	0.879372	1.661818
H	1.809456	2.731593	0.166828

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.967732
O1	H43	0.981008
H2	O10	0.991076
H3	O12	0.962197
O4	H8	0.991099
O4	H5	0.962590
O6	H9	0.962903
O6	H7	0.982295
O10	H11	0.961939
O12	H13	0.987114
O14	H15	0.977771
O14	H16	0.977295
O17	H18	0.984397
O17	H19	0.976375
O20	H21	0.976472
O20	H22	0.976130
O23	H24	0.961842
O23	H25	0.993875
O26	H27	0.983335
O26	H28	0.962508
O29	H30	0.987665
O29	H31	0.982519
O32	H34	0.990782
O32	H33	0.962075
O35	H36	0.980027
O35	H37	0.988076
O38	H39	0.979247
O38	H40	0.975645
O41	H42	0.961998
O41	H44	0.985133

Solvation input


CPCM Dielectric	-0.10041846Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34249567	Eh
Nuclear Repulsion	1440.95028253	Eh
Electronic Energy	-2585.29277820	Eh
One Electron Energy	-4452.68863600	Eh
Two Electron Energy	1867.39585779	Eh
Potential Energy	-2281.44929568	Eh
Kinetic Energy	1137.10680001	Eh
Virial Ratio	2.00636325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29186	0.49598	0.20412
y	-0.58379	-0.09111	-0.67491
z	1.14844	0.41157	1.56001
μ [Debye]			4.35145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34249567	Eh
Dispersion correction	-0.0200923	Eh
Final Single Point Energy	-1144.21873665	Eh
CPCM Dielectric	-0.10041846	Eh
Nuclear Repulsion	1440.95028253	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF287_orca
O	1.384724	3.049115	-0.642670
H	-1.944553	3.607813	0.430707
H	-0.835787	5.197143	-0.478993
O	2.860009	-2.208943	-1.172174
H	3.527866	-2.511450	-1.795901
O	3.639413	0.250620	-0.473071
H	3.210372	0.608167	0.335005
H	3.152380	-1.307493	-0.882028
H	3.289089	0.796980	-1.184370
O	-2.713666	2.987177	0.504925
H	-3.491115	3.541137	0.623368
O	-0.621310	4.615035	0.256516
H	0.122256	4.056636	-0.074685
O	-2.655288	1.236526	-1.642843
H	-2.747543	1.914566	-0.944425
H	-2.945651	0.411012	-1.207731
O	-1.418075	-2.912411	-0.601610
H	-0.792376	-2.527381	-1.256813
H	-0.916199	-2.915144	0.235899
O	-2.477718	0.616256	1.954833
H	-2.569989	1.490842	1.530471
H	-2.840652	-0.005379	1.295531
O	-3.254859	-1.043955	-0.171797
H	-4.117460	-1.464777	-0.234791
H	-2.585391	-1.760212	-0.334820
O	2.329546	-3.987646	0.800369
H	2.588008	-3.358740	0.090001
H	1.950472	-4.737570	0.330966
O	-0.009192	0.755695	-1.279740
H	-0.958066	0.964234	-1.457591
H	0.004528	0.432649	-0.351949
O	0.150604	-2.731427	1.687956
H	-0.131035	-3.111579	2.525663
H	0.976373	-3.211674	1.425054
O	0.078525	-0.012744	1.372870
H	0.141409	-0.980614	1.513323
H	-0.828336	0.247508	1.666410
O	0.353784	-1.764196	-2.343478
H	0.217575	-0.837474	-2.057893
H	1.231534	-1.987539	-1.980771
O	2.330694	1.395236	1.630923
H	2.703862	1.360081	2.516897
H	0.890719	2.264602	-0.963413
H	1.491995	0.879372	1.661818
H	1.809456	2.731593	0.166828

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.967732
O1	H43	0.981008
H2	O10	0.991076
H3	O12	0.962197
O4	H8	0.991099
O4	H5	0.962590
O6	H9	0.962903
O6	H7	0.982295
O10	H11	0.961939
O12	H13	0.987114
O14	H15	0.977771
O14	H16	0.977295
O17	H18	0.984397
O17	H19	0.976375
O20	H21	0.976472
O20	H22	0.976130
O23	H24	0.961842
O23	H25	0.993875
O26	H27	0.983335
O26	H28	0.962508
O29	H30	0.987665
O29	H31	0.982519
O32	H34	0.990782
O32	H33	0.962075
O35	H36	0.980027
O35	H37	0.988076
O38	H39	0.979247
O38	H40	0.975645
O41	H42	0.961998
O41	H44	0.985133

Solvation input


CPCM Dielectric	-0.10041987Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34249778	Eh
Nuclear Repulsion	1440.95028253	Eh
Electronic Energy	-2585.29278031	Eh
One Electron Energy	-4452.68896904	Eh
Two Electron Energy	1867.39618873	Eh
Potential Energy	-2281.44959621	Eh
Kinetic Energy	1137.10709843	Eh
Virial Ratio	2.00636299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29186	0.49601	0.20415
y	-0.58379	-0.09116	-0.67495
z	1.14844	0.41140	1.55984
μ [Debye]			4.35111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34249778	Eh
Dispersion correction	-0.0200923	Eh
Final Single Point Energy	-1144.21873876	Eh
CPCM Dielectric	-0.10041987	Eh
Nuclear Repulsion	1440.95028253	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results