/15H2O/15-agua/water CONF233

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF233_orca
O	0.265799	1.425570	0.255527
H	-0.623879	1.745174	3.669631
H	2.059417	-2.979212	-2.981727
O	2.476397	1.348868	-1.261625
H	2.813108	0.519365	-0.871356
O	1.240890	0.326899	-3.491690
H	0.276862	0.421056	-3.365855
H	2.044397	1.054513	-2.094873
H	1.427916	-0.598544	-3.248207
O	-1.392798	1.327775	4.104853
H	-1.025317	0.910032	4.889499
O	1.800356	-2.212819	-2.461133
H	0.987311	-2.478370	-1.973302
O	-0.351330	-2.755005	-0.933463
H	-1.223291	-2.411748	-1.273189
H	-0.496526	-3.679775	-0.709559
O	-3.357104	-0.242856	0.383396
H	-4.282623	-0.223272	0.645177
H	-2.844201	-0.472258	1.203050
O	-2.111781	1.882235	-0.938923
H	-1.233990	1.813321	-0.502758
H	-2.650295	1.219008	-0.465962
O	-2.619889	-1.741313	-1.818228
H	-2.277550	-1.020830	-2.383732
H	-2.951398	-1.275103	-1.023637
O	-1.519203	0.466108	-3.112287
H	-2.002244	0.822042	-3.864844
H	-1.748735	1.054834	-2.345320
O	0.753565	2.448681	2.759194
H	1.634231	2.010278	2.791850
H	0.922557	3.393125	2.838285
O	-1.914130	-0.878588	2.521621
H	-1.767950	-0.082045	3.074533
H	-1.042218	-1.054208	2.116461
O	0.521673	-1.164318	1.161607
H	0.200017	-1.743650	0.439904
H	0.416569	-0.250585	0.815261
O	3.145818	-1.204995	-0.210816
H	2.803523	-1.635703	-1.015915
H	2.386323	-1.227017	0.392760
O	3.119964	1.131676	2.534766
H	2.816597	0.241881	2.324029
H	0.431352	1.909515	1.089779
H	3.391776	1.489654	1.682374
H	1.091146	1.493257	-0.285525

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	0.978564
O1	H45	0.989200
H2	O10	0.977178
H3	O12	0.962023
O4	H8	0.983652
O4	H5	0.976606
O6	H7	0.976755
O6	H9	0.975042
O10	H11	0.961884
O12	H13	0.984652
O14	H16	0.962504
O14	H15	0.996772
O17	H18	0.962028
O17	H19	0.993744
O20	H22	0.976504
O20	H21	0.982602
O23	H24	0.977797
O23	H25	0.979094
O26	H28	0.993741
O26	H27	0.962476
O29	H30	0.984295
O29	H31	0.962698
O32	H34	0.977357
O32	H33	0.980592
O35	H37	0.982807
O35	H36	0.979767
O38	H39	0.975120
O38	H40	0.970372
O41	H44	0.963640
O41	H42	0.963419

Solvation input


CPCM Dielectric	-0.10755508Eh
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	-1144.34091919	Eh
Nuclear Repulsion	1448.60441585	Eh
Electronic Energy	-2592.94533504	Eh
One Electron Energy	-4467.16483130	Eh
Two Electron Energy	1874.21949627	Eh
Potential Energy	-2281.43697983	Eh
Kinetic Energy	1137.09606064	Eh
Virial Ratio	2.00637137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48574	0.10343	-0.38231
y	-1.12460	0.03822	-1.08638
z	0.48380	0.49391	0.97770
μ [Debye]			3.83996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34091919	Eh
Dispersion correction	-0.02025968	Eh
Final Single Point Energy	-1144.2180609	Eh
CPCM Dielectric	-0.10755508	Eh
Nuclear Repulsion	1448.60441585	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF233_orca
O	0.265513	1.426388	0.255411
H	-0.619208	1.739145	3.667737
H	2.059647	-2.980073	-2.981443
O	2.475895	1.349139	-1.260888
H	2.818084	0.519331	-0.875935
O	1.239838	0.327718	-3.490931
H	0.275862	0.420397	-3.363966
H	2.044409	1.056627	-2.095096
H	1.428477	-0.597475	-3.247652
O	-1.392286	1.327408	4.100801
H	-1.031227	0.914236	4.890962
O	1.799014	-2.212963	-2.462694
H	0.988406	-2.480357	-1.971764
O	-0.351201	-2.755428	-0.933116
H	-1.222116	-2.413187	-1.276543
H	-0.495925	-3.680181	-0.708857
O	-3.357358	-0.244118	0.381880
H	-4.282180	-0.225060	0.646129
H	-2.840611	-0.461787	1.202562
O	-2.113082	1.882684	-0.938350
H	-1.233497	1.814640	-0.505592
H	-2.649166	1.218729	-0.463614
O	-2.619382	-1.742412	-1.817543
H	-2.280402	-1.020769	-2.383628
H	-2.949192	-1.277264	-1.021604
O	-1.519309	0.466016	-3.110879
H	-2.004245	0.819151	-3.863567
H	-1.750401	1.054986	-2.344482
O	0.752669	2.451294	2.757119
H	1.630122	2.006911	2.794662
H	0.929217	3.393653	2.842351
O	-1.914684	-0.880106	2.520097
H	-1.770565	-0.085416	3.076214
H	-1.041956	-1.052429	2.115456
O	0.520584	-1.163310	1.160585
H	0.200737	-1.745688	0.440466
H	0.420720	-0.251064	0.808858
O	3.145104	-1.203881	-0.211908
H	2.801536	-1.632138	-1.017786
H	2.386008	-1.226122	0.392180
O	3.119679	1.136545	2.535657
H	2.812405	0.244621	2.339768
H	0.433182	1.910229	1.089203
H	3.392762	1.478862	1.677491
H	1.089295	1.495141	-0.288025

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	0.978481
O1	H45	0.989276
H2	O10	0.977098
H3	O12	0.962023
O4	H8	0.983690
O4	H5	0.976659
O6	H7	0.976708
O6	H9	0.975065
O10	H11	0.961992
O12	H13	0.984681
O14	H16	0.962499
O14	H15	0.996777
O17	H18	0.962022
O17	H19	0.993945
O20	H22	0.976523
O20	H21	0.982639
O23	H24	0.977818
O23	H25	0.979110
O26	H28	0.993808
O26	H27	0.962500
O29	H30	0.984281
O29	H31	0.962535
O32	H34	0.977284
O32	H33	0.980596
O35	H37	0.982791
O35	H36	0.979815
O38	H39	0.975132
O38	H40	0.970383
O41	H44	0.963434
O41	H42	0.963493

Solvation input


CPCM Dielectric	-0.10737687Eh
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	-1144.34093571	Eh
Nuclear Repulsion	1448.71380678	Eh
Electronic Energy	-2593.05474249	Eh
One Electron Energy	-4467.39843471	Eh
Two Electron Energy	1874.34369222	Eh
Potential Energy	-2281.43836718	Eh
Kinetic Energy	1137.09743147	Eh
Virial Ratio	2.00637017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46763	0.10410	-0.36352
y	-1.14225	0.03886	-1.10338
z	0.50275	0.49546	0.99820
μ [Debye]			3.89319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34093571	Eh
Dispersion correction	-0.0202609	Eh
Final Single Point Energy	-1144.21805787	Eh
CPCM Dielectric	-0.10737687	Eh
Nuclear Repulsion	1448.71380678	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF233_orca
O	0.267502	1.427882	0.253972
H	-0.618097	1.738440	3.666626
H	2.059564	-2.981018	-2.980985
O	2.477022	1.351147	-1.262974
H	2.817225	0.521479	-0.875998
O	1.238636	0.328009	-3.490812
H	0.274678	0.420289	-3.363173
H	2.043902	1.057445	-2.095870
H	1.427771	-0.597064	-3.247530
O	-1.392033	1.326908	4.098533
H	-1.033670	0.917824	4.892048
O	1.797995	-2.213163	-2.463793
H	0.987158	-2.480323	-1.973052
O	-0.350727	-2.756767	-0.933228
H	-1.222725	-2.414435	-1.274045
H	-0.494489	-3.681473	-0.708244
O	-3.356023	-0.242196	0.382043
H	-4.281425	-0.224501	0.644391
H	-2.841840	-0.470862	1.201261
O	-2.112750	1.883292	-0.937994
H	-1.233267	1.816023	-0.504981
H	-2.648700	1.219421	-0.462867
O	-2.618933	-1.743206	-1.816285
H	-2.279764	-1.022325	-2.383192
H	-2.948445	-1.276786	-1.020841
O	-1.520022	0.465516	-3.109883
H	-2.006494	0.817050	-3.862327
H	-1.751146	1.054849	-2.343729
O	0.753140	2.452149	2.756471
H	1.631337	2.009352	2.793096
H	0.930233	3.394020	2.845936
O	-1.912798	-0.879708	2.518930
H	-1.768924	-0.083688	3.073011
H	-1.040509	-1.051235	2.112812
O	0.521940	-1.162268	1.158142
H	0.200234	-1.745089	0.439165
H	0.417465	-0.249918	0.808114
O	3.145189	-1.201863	-0.214760
H	2.800271	-1.631230	-1.019425
H	2.387345	-1.224027	0.390901
O	3.119350	1.136965	2.539092
H	2.808408	0.243432	2.356072
H	0.434536	1.911449	1.088117
H	3.390947	1.466826	1.675394
H	1.092226	1.495917	-0.288222

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	0.978537
O1	H45	0.989329
H2	O10	0.977179
H3	O12	0.962033
O4	H8	0.983651
O4	H5	0.976646
O6	H7	0.976741
O6	H9	0.975048
O10	H11	0.961998
O12	H13	0.984712
O14	H16	0.962479
O14	H15	0.996859
O17	H18	0.962033
O17	H19	0.993876
O20	H22	0.976582
O20	H21	0.982607
O23	H24	0.977798
O23	H25	0.979212
O26	H28	0.993843
O26	H27	0.962498
O29	H30	0.984195
O29	H31	0.962542
O32	H34	0.977365
O32	H33	0.980486
O35	H37	0.982760
O35	H36	0.979848
O38	H39	0.975095
O38	H40	0.970383
O41	H44	0.963612
O41	H42	0.963630

Solvation input


CPCM Dielectric	-0.10740506Eh
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	-1144.34097262	Eh
Nuclear Repulsion	1448.76835786	Eh
Electronic Energy	-2593.10933048	Eh
One Electron Energy	-4467.50995121	Eh
Two Electron Energy	1874.40062073	Eh
Potential Energy	-2281.43841763	Eh
Kinetic Energy	1137.09744501	Eh
Virial Ratio	2.00637019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48374	0.10287	-0.38087
y	-1.16160	0.03800	-1.12360
z	0.52236	0.49694	1.01930
μ [Debye]			3.97572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34097262	Eh
Dispersion correction	-0.02026156	Eh
Final Single Point Energy	-1144.21807456	Eh
CPCM Dielectric	-0.10740506	Eh
Nuclear Repulsion	1448.76835786	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF233_orca
O	0.267502	1.427882	0.253972
H	-0.618097	1.738440	3.666626
H	2.059564	-2.981018	-2.980985
O	2.477022	1.351147	-1.262974
H	2.817225	0.521479	-0.875998
O	1.238636	0.328009	-3.490812
H	0.274678	0.420289	-3.363173
H	2.043902	1.057445	-2.095870
H	1.427771	-0.597064	-3.247530
O	-1.392033	1.326908	4.098533
H	-1.033670	0.917824	4.892048
O	1.797995	-2.213163	-2.463793
H	0.987158	-2.480323	-1.973052
O	-0.350727	-2.756767	-0.933228
H	-1.222725	-2.414435	-1.274045
H	-0.494489	-3.681473	-0.708244
O	-3.356023	-0.242196	0.382043
H	-4.281425	-0.224501	0.644391
H	-2.841840	-0.470862	1.201261
O	-2.112750	1.883292	-0.937994
H	-1.233267	1.816023	-0.504981
H	-2.648700	1.219421	-0.462867
O	-2.618933	-1.743206	-1.816285
H	-2.279764	-1.022325	-2.383192
H	-2.948445	-1.276786	-1.020841
O	-1.520022	0.465516	-3.109883
H	-2.006494	0.817050	-3.862327
H	-1.751146	1.054849	-2.343729
O	0.753140	2.452149	2.756471
H	1.631337	2.009352	2.793096
H	0.930233	3.394020	2.845936
O	-1.912798	-0.879708	2.518930
H	-1.768924	-0.083688	3.073011
H	-1.040509	-1.051235	2.112812
O	0.521940	-1.162268	1.158142
H	0.200234	-1.745089	0.439165
H	0.417465	-0.249918	0.808114
O	3.145189	-1.201863	-0.214760
H	2.800271	-1.631230	-1.019425
H	2.387345	-1.224027	0.390901
O	3.119350	1.136965	2.539092
H	2.808408	0.243432	2.356072
H	0.434536	1.911449	1.088117
H	3.390947	1.466826	1.675394
H	1.092226	1.495917	-0.288222

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	0.978537
O1	H45	0.989329
H2	O10	0.977179
H3	O12	0.962033
O4	H8	0.983651
O4	H5	0.976646
O6	H7	0.976741
O6	H9	0.975048
O10	H11	0.961998
O12	H13	0.984712
O14	H16	0.962479
O14	H15	0.996859
O17	H18	0.962033
O17	H19	0.993876
O20	H22	0.976582
O20	H21	0.982607
O23	H24	0.977798
O23	H25	0.979212
O26	H28	0.993843
O26	H27	0.962498
O29	H30	0.984195
O29	H31	0.962542
O32	H34	0.977365
O32	H33	0.980486
O35	H37	0.982760
O35	H36	0.979848
O38	H39	0.975095
O38	H40	0.970383
O41	H44	0.963612
O41	H42	0.963630

Solvation input


CPCM Dielectric	-0.10740537Eh
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	-1144.34097788	Eh
Nuclear Repulsion	1448.76835786	Eh
Electronic Energy	-2593.10933574	Eh
One Electron Energy	-4467.51024494	Eh
Two Electron Energy	1874.40090920	Eh
Potential Energy	-2281.43878571	Eh
Kinetic Energy	1137.09780783	Eh
Virial Ratio	2.00636987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48374	0.10284	-0.38090
y	-1.16160	0.03792	-1.12368
z	0.52236	0.49696	1.01932
μ [Debye]			3.97591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34097788	Eh
Dispersion correction	-0.02026156	Eh
Final Single Point Energy	-1144.21807982	Eh
CPCM Dielectric	-0.10740537	Eh
Nuclear Repulsion	1448.76835786	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF233_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496763
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