/15H2O/14H2O/water CONF285

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF285_orca
O	0.559007	-1.540161	-0.932545
H	0.826783	-2.934524	1.924555
H	3.850351	-0.968117	-0.162758
O	-2.114701	-2.063258	-1.306519
H	-2.433278	-2.889210	-1.683866
O	2.190428	-0.268628	2.507663
H	2.914970	-0.404702	1.857233
H	-2.237179	-2.149365	-0.324881
H	1.746875	0.555162	2.223193
O	0.447999	-2.071340	1.732033
H	1.098303	-1.402191	2.087902
O	4.205399	-0.631947	0.692613
H	4.467597	0.271217	0.493183
O	0.826698	1.943356	1.534274
H	0.835955	1.663938	0.582694
H	1.370640	2.737340	1.567662
O	-3.608453	0.292324	-1.363027
H	-3.132520	-0.551290	-1.486920
H	-3.687367	0.368126	-0.392256
O	3.241406	-1.412187	-1.738876
H	2.302800	-1.580662	-1.540668
H	3.246427	-0.495373	-2.082176
O	-3.385687	0.485183	1.427460
H	-4.150649	0.700362	1.969420
H	-2.811811	1.292102	1.429278
O	-1.725501	2.174155	-1.572571
H	-2.428380	1.474246	-1.578315
H	-1.925807	2.762349	-2.307139
O	-1.867571	2.682928	1.207455
H	-0.950081	2.451807	1.446606
H	-1.858841	2.683147	0.232962
O	-2.333810	-2.086919	1.363003
H	-1.389860	-2.040585	1.601888
H	-2.675238	-1.180094	1.487343
O	3.074378	1.288871	-2.399102
H	2.872464	1.385637	-3.337606
H	2.201410	1.335636	-1.954786
O	0.731588	1.157335	-1.014802
H	0.623987	0.175883	-0.982649
H	-0.339662	-1.784460	-1.234969
H	-0.127107	1.515375	-1.330088
H	0.564526	-1.762015	0.025800

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	H42	0.983705
O1	H40	0.979157
H2	O10	0.962096
H3	O12	0.985256
O4	H8	0.992990
O4	H5	0.962330
O6	H7	0.983126
O6	H9	0.977902
O10	H11	0.998648
O12	H13	0.961366
O14	H16	0.963015
O14	H15	0.991799
O17	H19	0.976918
O17	H18	0.976497
O20	H22	0.978993
O20	H21	0.973987
O23	H25	0.990179
O23	H24	0.961868
O26	H28	0.962125
O26	H27	0.991940
O29	H30	0.975909
O29	H31	0.974532
O32	H33	0.974810
O32	H34	0.976916
O35	H36	0.964843
O35	H37	0.980651
O38	H39	0.987856
O38	H41	0.982321

Solvation input


CPCM Dielectric	-0.09324507Eh
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	-1068.05442635	Eh
Nuclear Repulsion	1281.72302224	Eh
Electronic Energy	-2349.77744859	Eh
One Electron Energy	-4028.45957106	Eh
Two Electron Energy	1678.68212247	Eh
Potential Energy	-2129.34167086	Eh
Kinetic Energy	1061.28724451	Eh
Virial Ratio	2.00637639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42088	-0.39443	-1.81531
y	1.10730	0.14159	1.24889
z	-1.45120	-0.01968	-1.47088
μ [Debye]			6.73388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05442635	Eh
Dispersion correction	-0.01831754	Eh
Final Single Point Energy	-1067.9354932	Eh
CPCM Dielectric	-0.09324507	Eh
Nuclear Repulsion	1281.72302224	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF285_orca
O	0.560692	-1.541781	-0.931149
H	0.828132	-2.935962	1.925876
H	3.851713	-0.969454	-0.163359
O	-2.114724	-2.063635	-1.307964
H	-2.432880	-2.889637	-1.685746
O	2.193268	-0.268350	2.509894
H	2.914807	-0.404598	1.856358
H	-2.236262	-2.150949	-0.326806
H	1.748397	0.554494	2.224936
O	0.449350	-2.072305	1.734454
H	1.100225	-1.403580	2.089435
O	4.205035	-0.632492	0.691916
H	4.469511	0.271123	0.493811
O	0.826635	1.941551	1.536592
H	0.835970	1.662660	0.584993
H	1.370219	2.735836	1.569395
O	-3.609079	0.293809	-1.365312
H	-3.131913	-0.549217	-1.488048
H	-3.688324	0.368852	-0.394662
O	3.242939	-1.410711	-1.739277
H	2.304202	-1.578015	-1.542369
H	3.248727	-0.492054	-2.076869
O	-3.387111	0.485869	1.426060
H	-4.151787	0.701618	1.968304
H	-2.813553	1.292858	1.427792
O	-1.726005	2.176294	-1.572680
H	-2.428389	1.476298	-1.578977
H	-1.923973	2.763240	-2.308811
O	-1.868425	2.685031	1.208940
H	-0.951150	2.451164	1.446557
H	-1.858944	2.686015	0.234474
O	-2.334213	-2.086980	1.362561
H	-1.390430	-2.040735	1.601362
H	-2.675620	-1.180359	1.486553
O	3.071981	1.289126	-2.408799
H	2.856551	1.371704	-3.342891
H	2.206233	1.345608	-1.950000
O	0.731337	1.156601	-1.014189
H	0.624010	0.175188	-0.982082
H	-0.338351	-1.786041	-1.232218
H	-0.127928	1.514562	-1.327871
H	0.565605	-1.763182	0.027436

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	H42	0.983833
O1	H40	0.979073
H2	O10	0.962300
H3	O12	0.984822
O4	H8	0.992505
O4	H5	0.962404
O6	H7	0.983001
O6	H9	0.977846
O10	H11	0.998420
O12	H13	0.962140
O14	H16	0.963041
O14	H15	0.991669
O17	H19	0.976766
O17	H18	0.976445
O20	H22	0.978740
O20	H21	0.973648
O23	H25	0.990052
O23	H24	0.961928
O26	H28	0.962074
O26	H27	0.991654
O29	H30	0.975986
O29	H31	0.974513
O32	H33	0.974623
O32	H34	0.976675
O35	H36	0.962163
O35	H37	0.981431
O38	H39	0.987786
O38	H41	0.982277

Solvation input


CPCM Dielectric	-0.09339812Eh
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	-1068.05431496	Eh
Nuclear Repulsion	1281.31016236	Eh
Electronic Energy	-2349.36447732	Eh
One Electron Energy	-4027.60576145	Eh
Two Electron Energy	1678.24128412	Eh
Potential Energy	-2129.34314396	Eh
Kinetic Energy	1061.28882900	Eh
Virial Ratio	2.00637478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42214	-0.39504	-1.81718
y	1.10153	0.14151	1.24304
z	-1.43626	-0.02273	-1.45899
μ [Debye]			6.71340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05431496	Eh
Dispersion correction	-0.01830785	Eh
Final Single Point Energy	-1067.93549859	Eh
CPCM Dielectric	-0.09339812	Eh
Nuclear Repulsion	1281.31016236	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF285_orca
O	0.560692	-1.541781	-0.931149
H	0.828132	-2.935962	1.925876
H	3.851713	-0.969454	-0.163359
O	-2.114724	-2.063635	-1.307964
H	-2.432880	-2.889637	-1.685746
O	2.193268	-0.268350	2.509894
H	2.914807	-0.404598	1.856358
H	-2.236262	-2.150949	-0.326806
H	1.748397	0.554494	2.224936
O	0.449350	-2.072305	1.734454
H	1.100225	-1.403580	2.089435
O	4.205035	-0.632492	0.691916
H	4.469511	0.271123	0.493811
O	0.826635	1.941551	1.536592
H	0.835970	1.662660	0.584993
H	1.370219	2.735836	1.569395
O	-3.609079	0.293809	-1.365312
H	-3.131913	-0.549217	-1.488048
H	-3.688324	0.368852	-0.394662
O	3.242939	-1.410711	-1.739277
H	2.304202	-1.578015	-1.542369
H	3.248727	-0.492054	-2.076869
O	-3.387111	0.485869	1.426060
H	-4.151787	0.701618	1.968304
H	-2.813553	1.292858	1.427792
O	-1.726005	2.176294	-1.572680
H	-2.428389	1.476298	-1.578977
H	-1.923973	2.763240	-2.308811
O	-1.868425	2.685031	1.208940
H	-0.951150	2.451164	1.446557
H	-1.858944	2.686015	0.234474
O	-2.334213	-2.086980	1.362561
H	-1.390430	-2.040735	1.601362
H	-2.675620	-1.180359	1.486553
O	3.071981	1.289126	-2.408799
H	2.856551	1.371704	-3.342891
H	2.206233	1.345608	-1.950000
O	0.731337	1.156601	-1.014189
H	0.624010	0.175188	-0.982082
H	-0.338351	-1.786041	-1.232218
H	-0.127928	1.514562	-1.327871
H	0.565605	-1.763182	0.027436

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	H42	0.983833
O1	H40	0.979073
H2	O10	0.962300
H3	O12	0.984822
O4	H8	0.992505
O4	H5	0.962404
O6	H7	0.983001
O6	H9	0.977846
O10	H11	0.998420
O12	H13	0.962140
O14	H16	0.963041
O14	H15	0.991669
O17	H19	0.976766
O17	H18	0.976445
O20	H22	0.978740
O20	H21	0.973648
O23	H25	0.990052
O23	H24	0.961928
O26	H28	0.962074
O26	H27	0.991654
O29	H30	0.975986
O29	H31	0.974513
O32	H33	0.974623
O32	H34	0.976675
O35	H36	0.962163
O35	H37	0.981431
O38	H39	0.987786
O38	H41	0.982277

Solvation input


CPCM Dielectric	-0.09339824Eh
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	-1068.05433201	Eh
Nuclear Repulsion	1281.31016236	Eh
Electronic Energy	-2349.36449437	Eh
One Electron Energy	-4027.60686922	Eh
Two Electron Energy	1678.24237485	Eh
Potential Energy	-2129.34417905	Eh
Kinetic Energy	1061.28984705	Eh
Virial Ratio	2.00637383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42214	-0.39514	-1.81728
y	1.10153	0.14154	1.24307
z	-1.43626	-0.02283	-1.45908
μ [Debye]			6.71375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05433201	Eh
Dispersion correction	-0.01830785	Eh
Final Single Point Energy	-1067.93551564	Eh
CPCM Dielectric	-0.09339824	Eh
Nuclear Repulsion	1281.31016236	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF285_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496935
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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