/15H2O/15-agua/water CONF268

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF268_orca
O	3.677134	-0.264736	1.612176
H	-2.022268	0.563549	3.865675
H	-3.228687	-1.456724	-1.191868
O	-2.974516	1.644476	-0.900994
H	-2.722391	2.085714	-0.050219
O	2.845840	-1.159536	-2.152487
H	3.132087	-0.314540	-1.760961
H	-3.657247	2.200728	-1.290075
H	1.871965	-1.075335	-2.213319
O	-1.743573	0.616154	2.946073
H	-2.009283	-0.243594	2.518864
O	-3.705915	-0.993804	-0.471367
H	-3.491875	-0.050051	-0.606391
O	1.173553	2.414338	-0.080994
H	2.050151	2.037320	-0.330816
H	1.335033	3.343116	0.113300
O	-2.287747	-1.669859	1.722190
H	-2.828882	-1.430760	0.930864
H	-1.394798	-1.823577	1.365898
O	-2.166137	2.784023	1.371776
H	-1.257861	3.000057	1.137602
H	-2.079760	2.024114	1.988121
O	-0.519961	1.701188	-2.175521
H	-1.414811	1.709888	-1.781220
H	0.061917	2.037041	-1.466937
O	3.482282	1.165072	-0.663868
H	3.639178	0.684451	0.187266
H	4.261405	1.711928	-0.808086
O	-2.273646	-2.235563	-2.481797
H	-1.412598	-1.776340	-2.360175
H	-2.119508	-3.126371	-2.152681
O	0.304588	-1.571767	0.638407
H	0.551438	-0.758803	1.134937
H	1.130911	-2.086969	0.578543
O	0.073720	-0.928141	-2.005601
H	-0.137638	0.034444	-2.085860
H	0.111525	-1.106532	-1.038524
O	2.883516	-2.506969	0.183987
H	2.929572	-2.100745	-0.716948
H	3.312696	-3.365479	0.118171
O	0.888011	0.678595	2.096790
H	0.004543	0.726120	2.514244
H	2.833478	0.005427	2.002132
H	0.898568	1.364495	1.401600
H	3.481273	-1.129467	1.198960

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	H43	0.967889
O1	H45	0.978197
H2	O10	0.962344
H3	O12	0.980389
O4	H5	0.990998
O4	H8	0.962768
O6	H7	0.974294
O6	H9	0.979399
O10	H11	0.996130
O12	H13	0.977095
O14	H15	0.986396
O14	H16	0.962525
O17	H19	0.973618
O17	H18	0.988024
O20	H21	0.962535
O20	H22	0.982244
O23	H25	0.976458
O23	H24	0.977909
O26	H27	0.989971
O26	H28	0.962748
O29	H31	0.962089
O29	H30	0.983403
O32	H34	0.975616
O32	H33	0.984067
O35	H37	0.984119
O35	H36	0.988779
O38	H40	0.962064
O38	H39	0.989355
O41	H44	0.976657
O41	H42	0.978285

Solvation input


CPCM Dielectric	-0.10806124Eh
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	-1144.34830199	Eh
Nuclear Repulsion	1459.34901731	Eh
Electronic Energy	-2603.69731930	Eh
One Electron Energy	-4488.06694676	Eh
Two Electron Energy	1884.36962746	Eh
Potential Energy	-2281.42574673	Eh
Kinetic Energy	1137.07744474	Eh
Virial Ratio	2.00639434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09242	0.45870	2.55111
y	1.94453	0.52783	2.47235
z	1.60193	0.32502	1.92695
μ [Debye]			10.27271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34830199	Eh
Dispersion correction	-0.02059945	Eh
Final Single Point Energy	-1144.22026899	Eh
CPCM Dielectric	-0.10806124	Eh
Nuclear Repulsion	1459.34901731	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF268_orca
O	3.677154	-0.263960	1.613980
H	-2.019094	0.565442	3.866243
H	-3.228955	-1.457852	-1.192039
O	-2.972525	1.642341	-0.902236
H	-2.722413	2.082617	-0.050631
O	2.847571	-1.160184	-2.153875
H	3.133884	-0.314946	-1.763268
H	-3.654663	2.198637	-1.291904
H	1.873889	-1.075500	-2.214487
O	-1.743628	0.616795	2.945825
H	-2.007893	-0.244611	2.521815
O	-3.707646	-0.995584	-0.472271
H	-3.492817	-0.051878	-0.606046
O	1.173532	2.415863	-0.081578
H	2.050446	2.038312	-0.330408
H	1.335214	3.344147	0.114411
O	-2.289939	-1.670555	1.722567
H	-2.830207	-1.430315	0.931188
H	-1.397015	-1.824849	1.366735
O	-2.170976	2.784158	1.371289
H	-1.263961	3.015335	1.145044
H	-2.077288	2.024979	1.987125
O	-0.520650	1.701942	-2.177117
H	-1.415074	1.711752	-1.781489
H	0.062013	2.040302	-1.470316
O	3.482139	1.164878	-0.664702
H	3.638834	0.684320	0.186280
H	4.261745	1.711237	-0.808197
O	-2.273566	-2.235151	-2.483111
H	-1.413537	-1.774116	-2.361565
H	-2.117740	-3.124331	-2.150858
O	0.305116	-1.574500	0.639270
H	0.552236	-0.761961	1.136079
H	1.131921	-2.088799	0.578000
O	0.074005	-0.927397	-2.004429
H	-0.138153	0.034988	-2.084984
H	0.110893	-1.105296	-1.037148
O	2.886331	-2.507614	0.184303
H	2.926153	-2.104983	-0.718111
H	3.313196	-3.367173	0.118216
O	0.888860	0.677763	2.095828
H	0.005602	0.724164	2.513859
H	2.832176	0.004417	2.002205
H	0.896459	1.362934	1.400368
H	3.483629	-1.129208	1.200995

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	H43	0.967850
O1	H45	0.978091
H2	O10	0.962127
H3	O12	0.980256
O4	H5	0.990772
O4	H8	0.962610
O6	H7	0.974154
O6	H9	0.979235
O10	H11	0.995812
O12	H13	0.977051
O14	H15	0.986630
O14	H16	0.962426
O17	H19	0.973517
O17	H18	0.987869
O20	H21	0.962967
O20	H22	0.982031
O23	H25	0.976500
O23	H24	0.978065
O26	H27	0.989778
O26	H28	0.962748
O29	H31	0.961933
O29	H30	0.983350
O32	H34	0.975635
O32	H33	0.983924
O35	H37	0.984196
O35	H36	0.988780
O38	H40	0.961989
O38	H39	0.988963
O41	H44	0.976310
O41	H42	0.978288

Solvation input


CPCM Dielectric	-0.10810264Eh
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	-1144.34823794	Eh
Nuclear Repulsion	1458.96095079	Eh
Electronic Energy	-2603.30918873	Eh
One Electron Energy	-4487.30163111	Eh
Two Electron Energy	1883.99244238	Eh
Potential Energy	-2281.42845699	Eh
Kinetic Energy	1137.08021905	Eh
Virial Ratio	2.00639183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09583	0.45594	2.55177
y	1.95619	0.52876	2.48496
z	1.61447	0.32722	1.94169
μ [Debye]			10.31128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34823794	Eh
Dispersion correction	-0.02058454	Eh
Final Single Point Energy	-1144.22032643	Eh
CPCM Dielectric	-0.10810264	Eh
Nuclear Repulsion	1458.96095079	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF268_orca
O	3.677210	-0.264613	1.615296
H	-2.016582	0.565972	3.866447
H	-3.230639	-1.459079	-1.192125
O	-2.969924	1.640632	-0.901502
H	-2.720355	2.083865	-0.051322
O	2.848440	-1.161581	-2.156433
H	3.135168	-0.316760	-1.765378
H	-3.651777	2.195613	-1.293426
H	1.874903	-1.076524	-2.215535
O	-1.742138	0.618448	2.945871
H	-2.009606	-0.240836	2.520297
O	-3.708853	-0.997223	-0.471873
H	-3.493841	-0.053633	-0.605694
O	1.173133	2.417580	-0.081375
H	2.049554	2.039607	-0.331590
H	1.335463	3.345586	0.115194
O	-2.291712	-1.670947	1.724468
H	-2.831847	-1.433385	0.932315
H	-1.399117	-1.826957	1.368999
O	-2.175232	2.787498	1.373075
H	-1.268777	3.023359	1.149408
H	-2.079779	2.026697	1.986511
O	-0.521582	1.704167	-2.179021
H	-1.415998	1.711236	-1.782780
H	0.060475	2.042829	-1.471984
O	3.481497	1.164560	-0.665478
H	3.638022	0.684733	0.185697
H	4.261420	1.710623	-0.808533
O	-2.273359	-2.233698	-2.483738
H	-1.413119	-1.773422	-2.361531
H	-2.117641	-3.122771	-2.151260
O	0.304998	-1.577771	0.639434
H	0.552347	-0.765056	1.135552
H	1.131999	-2.091675	0.578169
O	0.073903	-0.925553	-2.003870
H	-0.137657	0.036995	-2.083739
H	0.111390	-1.104017	-1.036716
O	2.886070	-2.510350	0.183285
H	2.935610	-2.103095	-0.716129
H	3.313205	-3.369734	0.117157
O	0.889888	0.675422	2.094981
H	0.006830	0.723424	2.513107
H	2.832086	0.004536	2.002776
H	0.898031	1.361729	1.400899
H	3.483138	-1.129871	1.202947

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	H43	0.967893
O1	H45	0.977940
H2	O10	0.962046
H3	O12	0.980185
O4	H5	0.990730
O4	H8	0.962565
O6	H7	0.974094
O6	H9	0.979031
O10	H11	0.995501
O12	H13	0.976985
O14	H15	0.986704
O14	H16	0.962385
O17	H19	0.973357
O17	H18	0.987769
O20	H21	0.962974
O20	H22	0.981954
O23	H25	0.976414
O23	H24	0.978283
O26	H27	0.989562
O26	H28	0.962772
O29	H31	0.961894
O29	H30	0.983261
O32	H34	0.975593
O32	H33	0.983779
O35	H37	0.984196
O35	H36	0.988754
O38	H40	0.961955
O38	H39	0.988563
O41	H44	0.976132
O41	H42	0.978225

Solvation input


CPCM Dielectric	-0.10817228Eh
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	-1144.34812763	Eh
Nuclear Repulsion	1458.53042802	Eh
Electronic Energy	-2602.87855565	Eh
One Electron Energy	-4486.44598567	Eh
Two Electron Energy	1883.56743002	Eh
Potential Energy	-2281.42734555	Eh
Kinetic Energy	1137.07921792	Eh
Virial Ratio	2.00639262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.10440	0.45407	2.55847
y	1.96175	0.52945	2.49120
z	1.61602	0.32879	1.94481
μ [Debye]			10.33550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34812763	Eh
Dispersion correction	-0.02056911	Eh
Final Single Point Energy	-1144.22034013	Eh
CPCM Dielectric	-0.10817228	Eh
Nuclear Repulsion	1458.53042802	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF268_orca
O	3.677210	-0.264613	1.615296
H	-2.016582	0.565972	3.866447
H	-3.230639	-1.459079	-1.192125
O	-2.969924	1.640632	-0.901502
H	-2.720355	2.083865	-0.051322
O	2.848440	-1.161581	-2.156433
H	3.135168	-0.316760	-1.765378
H	-3.651777	2.195613	-1.293426
H	1.874903	-1.076524	-2.215535
O	-1.742138	0.618448	2.945871
H	-2.009606	-0.240836	2.520297
O	-3.708853	-0.997223	-0.471873
H	-3.493841	-0.053633	-0.605694
O	1.173133	2.417580	-0.081375
H	2.049554	2.039607	-0.331590
H	1.335463	3.345586	0.115194
O	-2.291712	-1.670947	1.724468
H	-2.831847	-1.433385	0.932315
H	-1.399117	-1.826957	1.368999
O	-2.175232	2.787498	1.373075
H	-1.268777	3.023359	1.149408
H	-2.079779	2.026697	1.986511
O	-0.521582	1.704167	-2.179021
H	-1.415998	1.711236	-1.782780
H	0.060475	2.042829	-1.471984
O	3.481497	1.164560	-0.665478
H	3.638022	0.684733	0.185697
H	4.261420	1.710623	-0.808533
O	-2.273359	-2.233698	-2.483738
H	-1.413119	-1.773422	-2.361531
H	-2.117641	-3.122771	-2.151260
O	0.304998	-1.577771	0.639434
H	0.552347	-0.765056	1.135552
H	1.131999	-2.091675	0.578169
O	0.073903	-0.925553	-2.003870
H	-0.137657	0.036995	-2.083739
H	0.111390	-1.104017	-1.036716
O	2.886070	-2.510350	0.183285
H	2.935610	-2.103095	-0.716129
H	3.313205	-3.369734	0.117157
O	0.889888	0.675422	2.094981
H	0.006830	0.723424	2.513107
H	2.832086	0.004536	2.002776
H	0.898031	1.361729	1.400899
H	3.483138	-1.129871	1.202947

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	H43	0.967893
O1	H45	0.977940
H2	O10	0.962046
H3	O12	0.980185
O4	H5	0.990730
O4	H8	0.962565
O6	H7	0.974094
O6	H9	0.979031
O10	H11	0.995501
O12	H13	0.976985
O14	H15	0.986704
O14	H16	0.962385
O17	H19	0.973357
O17	H18	0.987769
O20	H21	0.962974
O20	H22	0.981954
O23	H25	0.976414
O23	H24	0.978283
O26	H27	0.989562
O26	H28	0.962772
O29	H31	0.961894
O29	H30	0.983261
O32	H34	0.975593
O32	H33	0.983779
O35	H37	0.984196
O35	H36	0.988754
O38	H40	0.961955
O38	H39	0.988563
O41	H44	0.976132
O41	H42	0.978225

Solvation input


CPCM Dielectric	-0.10815642Eh
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	-1144.34812848	Eh
Nuclear Repulsion	1458.53042802	Eh
Electronic Energy	-2602.87855649	Eh
One Electron Energy	-4486.44672815	Eh
Two Electron Energy	1883.56817166	Eh
Potential Energy	-2281.42805455	Eh
Kinetic Energy	1137.07992608	Eh
Virial Ratio	2.00639199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.10440	0.45305	2.55745
y	1.96175	0.52938	2.49113
z	1.61602	0.32916	1.94518
μ [Debye]			10.33421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34812848	Eh
Dispersion correction	-0.02056911	Eh
Final Single Point Energy	-1144.22034098	Eh
CPCM Dielectric	-0.10815642	Eh
Nuclear Repulsion	1458.53042802	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF268_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496775
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 )

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