EPN_CONF18_water

Title:	EPN_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384320
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_CONF18_water
S	1.006401	1.862727	-1.768263
P	1.550016	1.005834	-0.132974
O	0.354807	0.910180	1.003920
O	2.677314	1.721307	0.732662
O	-5.451709	-0.571789	-0.676800
O	-4.767019	-2.474140	-0.000500
N	-4.599447	-1.294760	-0.212929
C	2.139519	-0.682510	-0.252618
C	-0.861418	0.368535	0.691148
C	2.906196	-1.239260	0.771892
C	1.750281	-1.464074	-1.336299
C	2.806399	3.156522	0.827126
C	3.288835	-2.568406	0.695990
C	2.126646	-2.797865	-1.397681
C	-1.087976	-0.978520	0.942360
C	-1.853645	1.174948	0.148796
C	2.897767	-3.348578	-0.384922
C	-3.306789	-0.718474	0.103212
C	-2.321847	-1.528525	0.650164
C	-3.088069	0.628981	-0.146854
C	1.706483	3.792897	1.639747
H	3.209787	-0.650439	1.626796
H	1.153648	-1.035215	-2.130980
H	3.776192	3.309429	1.297161
H	2.846918	3.576909	-0.179454
H	3.892280	-2.996838	1.484616
H	1.818451	-3.404100	-2.238577
H	-0.308325	-1.592389	1.372547
H	-1.665635	2.223393	-0.033540
H	3.196500	-4.387190	-0.436284
H	-2.498016	-2.575128	0.849969
H	-3.859753	1.257498	-0.565887
H	0.740704	3.747826	1.136933
H	1.613746	3.331971	2.622445
H	1.949582	4.845521	1.787047

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	1.924566
P2	C8	1.792299
P2	O4	1.591235
P2	O3	1.652332
O3	C9	1.367629
O4	C12	1.444101
O5	N7	1.210047
O6	N7	1.210018
N7	C18	1.450178
C8	C10	1.395487
C8	C11	1.391658
C9	C16	1.388871
C9	C15	1.388882
C10	C13	1.385209
C10	H22	1.081545
C11	C14	1.387234
C11	H23	1.082316
C12	H25	1.091591
C12	H24	1.088491
C12	C21	1.508357
C13	C17	1.389235
C13	H26	1.081495
C14	C17	1.386937
C14	H27	1.081486
C15	C19	1.382144
C15	H28	1.081551
C16	H29	1.080662
C16	C20	1.381771
C17	H30	1.081940
C18	C19	1.387606
C18	C20	1.387806
C19	H31	1.079970
C20	H32	1.079870
C21	H35	1.090326
C21	H34	1.089380
C21	H33	1.089763

Solvation input


CPCM Dielectric	-0.02758348Eh
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	-1637.20847723	Eh
Nuclear Repulsion	1978.08656304	Eh
Electronic Energy	-3615.29504027	Eh
One Electron Energy	-6177.86291831	Eh
Two Electron Energy	2562.56787804	Eh
Potential Energy	-3269.31228078	Eh
Kinetic Energy	1632.10380355	Eh
Virial Ratio	2.00312766
Dispersion correction	-0.018009763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25702	-10.52146	2.73557
y	4.43912	-4.38736	0.05176
z	6.54975	-5.00616	1.54359
μ [Debye]			7.98491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20847723	Eh
Final Single Point Energy	-1637.22648699
CPCM Dielectric	-0.02758348	Eh
Nuclear Repulsion	1978.08656304	Eh
Dispersion correction	-0.018009763	Eh

Report data

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