/15H2O/14H2OH3O/water CONF141

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF141_orca
O	-2.308669	2.557540	-3.616926
H	-0.257404	3.423862	-1.181124
H	2.064292	-2.595852	-0.648455
O	1.320398	0.354718	0.455530
H	0.452922	0.169683	0.876676
O	-1.229405	-2.871759	1.580395
H	-0.413725	-3.025183	2.108316
H	1.562917	1.256452	0.774259
H	-1.938245	-3.342908	2.029580
O	-0.576182	3.446022	-0.249711
H	-1.001812	4.302818	-0.141561
O	1.690539	-2.861031	-1.513141
H	1.859684	-2.104702	-2.083823
O	1.082633	-2.859066	2.999317
H	1.467749	-3.643528	3.402283
H	0.897800	3.209514	0.731575
O	-1.443345	-0.354149	-1.936675
H	-1.303833	-1.325529	-1.559771
H	-1.812837	0.261139	-1.198883
O	0.907869	0.499991	-2.237513
H	0.804861	1.443172	-2.482925
H	1.135687	0.495572	-1.278551
O	1.702546	2.923958	1.212195
H	1.447915	2.944817	2.140105
H	-0.489634	0.002318	-2.134575
O	2.577583	-1.945704	0.948256
H	3.525343	-1.833754	1.076287
H	2.210763	-1.035767	0.823683
O	0.397521	-0.422833	4.227091
H	-0.240569	-0.611901	4.921934
H	0.697997	-1.301094	3.926391
O	-2.267663	1.230183	-0.115258
H	-1.728628	2.043852	-0.206415
H	-1.921341	0.808308	0.697470
O	0.202859	3.086348	-2.799110
H	-0.687073	2.938666	-3.198561
H	0.637423	3.758830	-3.333566
O	-1.021801	-0.142037	1.888711
H	-1.207748	-1.093961	1.758701
H	-0.577129	-0.098725	2.763104
O	-0.989917	-2.674352	-1.140778
H	-1.112355	-2.775161	-0.173366
H	-2.752139	2.581586	-2.761995
H	-0.017627	-2.776647	-1.286036
H	-2.286297	1.620884	-3.840572
H	1.710719	-2.575482	2.295169

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963246
O1	H43	0.963406
H2	O10	0.984703
H3	O12	0.978618
O4	H5	0.981894
O4	H8	0.986675
O6	H9	0.962394
O6	H7	0.983653
O10	H11	0.962786
O12	H13	0.962456
O14	H46	0.985260
O14	H15	0.962329
H16	O23	0.979874
O17	H25	1.037207
O17	H18	1.051237
O17	H19	1.029291
O20	H21	0.980014
O20	H22	0.985662
O23	H24	0.962439
O26	H27	0.962899
O26	H28	0.988970
O29	H31	0.975730
O29	H30	0.962139
O32	H33	0.980268
O32	H34	0.979002
O35	H37	0.962664
O35	H36	0.986585
O38	H39	0.978590
O38	H40	0.981923
O41	H44	0.988389
O41	H42	0.980326

Solvation input


CPCM Dielectric	-0.16569291Eh
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	-1144.79587800	Eh
Nuclear Repulsion	1474.76693358	Eh
Electronic Energy	-2619.56281158	Eh
One Electron Energy	-4499.69517955	Eh
Two Electron Energy	1880.13236797	Eh
Potential Energy	-2282.22674751	Eh
Kinetic Energy	1137.43086951	Eh
Virial Ratio	2.00647513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52638	-0.45615	0.07022
y	0.98498	0.09730	1.08228
z	2.84474	-0.74406	2.10069
μ [Debye]			6.00916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.795878	Eh
Dispersion correction	-0.02127373	Eh
Final Single Point Energy	-1144.672774	Eh
CPCM Dielectric	-0.16569291	Eh
Nuclear Repulsion	1474.76693358	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF141_orca
O	-2.308644	2.556761	-3.618456
H	-0.257744	3.425053	-1.181253
H	2.063070	-2.595133	-0.648377
O	1.320857	0.355166	0.454236
H	0.454863	0.167956	0.877537
O	-1.228948	-2.873809	1.579759
H	-0.413598	-3.025537	2.108653
H	1.563057	1.256452	0.774355
H	-1.939134	-3.339387	2.032709
O	-0.576619	3.445508	-0.249877
H	-1.001528	4.302444	-0.139867
O	1.690140	-2.861095	-1.513156
H	1.861808	-2.106219	-2.085070
O	1.082467	-2.858141	2.999946
H	1.468449	-3.641429	3.404372
H	0.896395	3.209352	0.733117
O	-1.443517	-0.354379	-1.936576
H	-1.302559	-1.324731	-1.557888
H	-1.814256	0.261785	-1.200100
O	0.907233	0.500378	-2.238799
H	0.804578	1.444859	-2.479093
H	1.137790	0.490790	-1.280445
O	1.703176	2.924525	1.210651
H	1.451654	2.943557	2.139460
H	-0.490306	0.003238	-2.134668
O	2.577376	-1.945494	0.948800
H	3.525580	-1.834401	1.074362
H	2.211320	-1.035414	0.822756
O	0.395285	-0.421548	4.229017
H	-0.246477	-0.617760	4.918399
H	0.702525	-1.296673	3.925706
O	-2.267981	1.229846	-0.115002
H	-1.729558	2.043956	-0.205823
H	-1.920803	0.807518	0.697124
O	0.202169	3.086791	-2.799203
H	-0.687486	2.939878	-3.199516
H	0.637683	3.759293	-3.332866
O	-1.020053	-0.142811	1.887428
H	-1.204817	-1.094902	1.756655
H	-0.580936	-0.098848	2.764671
O	-0.990212	-2.674632	-1.140930
H	-1.113025	-2.775877	-0.173636
H	-2.754673	2.585661	-2.764902
H	-0.017914	-2.777019	-1.285808
H	-2.284426	1.618718	-3.836126
H	1.710389	-2.575140	2.295428

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963271
O1	H43	0.963500
H2	O10	0.984663
H3	O12	0.978599
O4	H5	0.981925
O4	H8	0.986637
O6	H9	0.962440
O6	H7	0.983639
O10	H11	0.962803
O12	H13	0.962493
O14	H46	0.985252
O14	H15	0.962332
H16	O23	0.979827
O17	H25	1.037180
O17	H18	1.051122
O17	H19	1.029321
O20	H21	0.979961
O20	H22	0.985744
O23	H24	0.962451
O26	H27	0.962911
O26	H28	0.989004
O29	H31	0.975827
O29	H30	0.962084
O32	H33	0.980267
O32	H34	0.979001
O35	H37	0.962667
O35	H36	0.986570
O38	H39	0.978630
O38	H40	0.981994
O41	H44	0.988350
O41	H42	0.980302

Solvation input


CPCM Dielectric	-0.16577728Eh
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	-1144.79587154	Eh
Nuclear Repulsion	1474.70147094	Eh
Electronic Energy	-2619.49734248	Eh
One Electron Energy	-4499.56006025	Eh
Two Electron Energy	1880.06271777	Eh
Potential Energy	-2282.22600375	Eh
Kinetic Energy	1137.43013221	Eh
Virial Ratio	2.00647577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53206	-0.45677	0.07530
y	0.98691	0.09754	1.08445
z	2.85627	-0.74387	2.11240
μ [Debye]			6.03854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79587154	Eh
Dispersion correction	-0.02127223	Eh
Final Single Point Energy	-1144.67278455	Eh
CPCM Dielectric	-0.16577728	Eh
Nuclear Repulsion	1474.70147094	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF141_orca
O	-2.308644	2.556761	-3.618456
H	-0.257744	3.425053	-1.181253
H	2.063070	-2.595133	-0.648377
O	1.320857	0.355166	0.454236
H	0.454863	0.167956	0.877537
O	-1.228948	-2.873809	1.579759
H	-0.413598	-3.025537	2.108653
H	1.563057	1.256452	0.774355
H	-1.939134	-3.339387	2.032709
O	-0.576619	3.445508	-0.249877
H	-1.001528	4.302444	-0.139867
O	1.690140	-2.861095	-1.513156
H	1.861808	-2.106219	-2.085070
O	1.082467	-2.858141	2.999946
H	1.468449	-3.641429	3.404372
H	0.896395	3.209352	0.733117
O	-1.443517	-0.354379	-1.936576
H	-1.302559	-1.324731	-1.557888
H	-1.814256	0.261785	-1.200100
O	0.907233	0.500378	-2.238799
H	0.804578	1.444859	-2.479093
H	1.137790	0.490790	-1.280445
O	1.703176	2.924525	1.210651
H	1.451654	2.943557	2.139460
H	-0.490306	0.003238	-2.134668
O	2.577376	-1.945494	0.948800
H	3.525580	-1.834401	1.074362
H	2.211320	-1.035414	0.822756
O	0.395285	-0.421548	4.229017
H	-0.246477	-0.617760	4.918399
H	0.702525	-1.296673	3.925706
O	-2.267981	1.229846	-0.115002
H	-1.729558	2.043956	-0.205823
H	-1.920803	0.807518	0.697124
O	0.202169	3.086791	-2.799203
H	-0.687486	2.939878	-3.199516
H	0.637683	3.759293	-3.332866
O	-1.020053	-0.142811	1.887428
H	-1.204817	-1.094902	1.756655
H	-0.580936	-0.098848	2.764671
O	-0.990212	-2.674632	-1.140930
H	-1.113025	-2.775877	-0.173636
H	-2.754673	2.585661	-2.764902
H	-0.017914	-2.777019	-1.285808
H	-2.284426	1.618718	-3.836126
H	1.710389	-2.575140	2.295428

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.963271
O1	H43	0.963500
H2	O10	0.984663
H3	O12	0.978599
O4	H5	0.981925
O4	H8	0.986637
O6	H9	0.962440
O6	H7	0.983639
O10	H11	0.962803
O12	H13	0.962493
O14	H46	0.985252
O14	H15	0.962332
H16	O23	0.979827
O17	H25	1.037180
O17	H18	1.051122
O17	H19	1.029321
O20	H21	0.979961
O20	H22	0.985744
O23	H24	0.962451
O26	H27	0.962911
O26	H28	0.989004
O29	H31	0.975827
O29	H30	0.962084
O32	H33	0.980267
O32	H34	0.979001
O35	H37	0.962667
O35	H36	0.986570
O38	H39	0.978630
O38	H40	0.981994
O41	H44	0.988350
O41	H42	0.980302

Solvation input


CPCM Dielectric	-0.16577743Eh
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	-1144.79587496	Eh
Nuclear Repulsion	1474.70147094	Eh
Electronic Energy	-2619.49734589	Eh
One Electron Energy	-4499.56018032	Eh
Two Electron Energy	1880.06283443	Eh
Potential Energy	-2282.22623135	Eh
Kinetic Energy	1137.43035640	Eh
Virial Ratio	2.00647558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53206	-0.45675	0.07532
y	0.98691	0.09751	1.08442
z	2.85627	-0.74389	2.11239
μ [Debye]			6.03848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79587496	Eh
Dispersion correction	-0.02127223	Eh
Final Single Point Energy	-1144.67278797	Eh
CPCM Dielectric	-0.16577743	Eh
Nuclear Repulsion	1474.70147094	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF141_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497007
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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