EPN_CONF10_water

Title:	EPN_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384326
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF10_water
S	2.874038	2.030057	-1.593826
P	1.747808	1.080493	-0.358228
O	0.190753	1.266930	-0.848965
O	1.794293	1.564938	1.161353
O	-5.313209	-1.531539	-0.259063
O	-4.517981	-1.950326	1.674185
N	-4.435078	-1.459226	0.570928
C	1.960860	-0.693052	-0.197389
C	-0.910817	0.583727	-0.433509
C	2.599581	-1.249307	0.908443
C	1.521775	-1.513654	-1.236601
C	1.973284	2.947463	1.537074
C	2.786107	-2.622392	0.975318
C	1.706367	-2.884183	-1.157804
C	-1.049597	0.042114	0.839972
C	-1.933758	0.467964	-1.369504
C	2.338382	-3.439543	-0.052581
C	-3.223162	-0.748205	0.225542
C	-2.211225	-0.632511	1.166334
C	-3.096649	-0.196713	-1.042516
C	0.760925	3.791884	1.232084
H	2.951641	-0.627939	1.720351
H	1.031500	-1.094331	-2.106691
H	2.167060	2.915972	2.607400
H	2.863612	3.339248	1.042084
H	3.280136	-3.052495	1.836144
H	1.356051	-3.519017	-1.960373
H	-0.278581	0.139260	1.589838
H	-1.812312	0.896801	-2.354944
H	2.481649	-4.510342	0.006718
H	-2.310400	-1.054896	2.155372
H	-3.883955	-0.280793	-1.777040
H	-0.144292	3.365784	1.664953
H	0.905794	4.780522	1.668450
H	0.609661	3.926188	0.161083

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.922698
P2	O4	1.595611
P2	C8	1.793522
P2	O3	1.643168
O3	C9	1.361186
O4	C12	1.443807
O5	N7	1.210466
O6	N7	1.210466
N7	C18	1.446922
C8	C11	1.395043
C8	C10	1.392928
C9	C15	1.390812
C9	C16	1.391365
C10	C13	1.387309
C10	H22	1.081314
C11	H23	1.083170
C11	C14	1.385147
C12	H24	1.088181
C12	H25	1.091419
C12	C21	1.508602
C13	H26	1.081700
C13	C17	1.387361
C14	C17	1.389023
C14	H27	1.081597
C15	H28	1.079908
C15	C19	1.382393
C16	H29	1.081546
C16	C20	1.378779
C17	H30	1.081967
C18	C20	1.388568
C18	C19	1.386539
C19	H31	1.080019
C20	H32	1.080021
C21	H34	1.090324
C21	H35	1.089936
C21	H33	1.090117

Solvation input


CPCM Dielectric	-0.03124683Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.20851449	Eh
Nuclear Repulsion	1983.23812481	Eh
Electronic Energy	-3620.44663930	Eh
One Electron Energy	-6187.53886192	Eh
Two Electron Energy	2567.09222262	Eh
Potential Energy	-3269.29727694	Eh
Kinetic Energy	1632.08876245	Eh
Virial Ratio	2.00313693
Dispersion correction	-0.018518971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61111	-5.31775	1.29336
y	3.89131	-3.87544	0.01587
z	6.39460	-5.30361	1.09099
μ [Debye]			4.30105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20851449	Eh
Final Single Point Energy	-1637.22703346
CPCM Dielectric	-0.03124683	Eh
Nuclear Repulsion	1983.23812481	Eh
Dispersion correction	-0.018518971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License