Pyridaphenthion_CONF52_water

Title:	Pyridaphenthion_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393346
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF52_water
S	1.133360	-1.400396	2.368598
P	2.010614	-0.344351	1.036498
O	1.479586	1.204931	0.911023
O	1.963304	-0.823687	-0.476309
O	3.531952	-0.054824	1.364585
O	-3.469411	2.497527	-0.554526
N	-1.811630	0.969232	-0.231922
N	-0.565215	0.630666	0.109398
C	-2.575440	-0.106180	-0.776748
C	0.212942	1.534080	0.572516
C	-2.334538	2.244507	-0.164555
C	-0.175302	2.890806	0.752873
C	-1.425965	3.225657	0.390314
C	-2.062673	-0.809701	-1.857511
C	-3.790837	-0.460817	-0.208884
C	1.477239	-2.113939	-0.899543
C	4.573062	0.184612	0.385569
C	-2.774395	-1.882688	-2.373167
C	-4.498641	-1.530654	-0.736494
C	-3.994349	-2.242141	-1.817228
C	2.540349	-3.174379	-0.765120
C	4.423334	1.493517	-0.349405
H	0.521563	3.609870	1.161800
H	-1.791258	4.238492	0.489082
H	-1.112973	-0.524867	-2.291423
H	-4.175132	0.073967	0.649414
H	0.583151	-2.372436	-0.330094
H	1.185968	-1.977008	-1.939754
H	5.490312	0.177836	0.970842
H	4.615325	-0.657637	-0.305865
H	-2.375188	-2.433550	-3.214315
H	-5.444226	-1.812855	-0.293207
H	-4.549693	-3.077278	-2.223069
H	2.823467	-3.331868	0.276148
H	2.152155	-4.117342	-1.150118
H	3.433501	-2.921007	-1.336218
H	3.562311	1.505688	-1.017009
H	4.350459	2.335613	0.338440
H	5.312600	1.642754	-0.962884

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	1.912929
P2	O5	1.583015
P2	O3	1.642562
P2	O4	1.587635
O3	C10	1.351781
O4	C16	1.442268
O5	C17	1.449038
O6	C11	1.226390
N7	C9	1.427148
N7	N8	1.335918
N7	C11	1.379963
N8	C10	1.279126
C9	C14	1.387775
C9	C15	1.387597
C10	C12	1.422662
C11	C13	1.447771
C12	H23	1.081617
C12	C13	1.344519
C13	H24	1.081216
C14	H25	1.082285
C14	C18	1.386993
C15	C19	1.387051
C15	H26	1.081828
C16	C21	1.507583
C16	H28	1.088865
C16	H27	1.091094
C17	H30	1.090528
C17	H29	1.088089
C17	C22	1.508588
C18	H31	1.081825
C18	C20	1.388007
C19	C20	1.388708
C19	H32	1.081791
C20	H33	1.081928
C21	H34	1.090503
C21	H35	1.089999
C21	H36	1.089987
C22	H39	1.090606
C22	H38	1.089756
C22	H37	1.089589

Solvation input


CPCM Dielectric	-0.04297971Eh
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	-1693.87502361	Eh
Nuclear Repulsion	2223.34717726	Eh
Electronic Energy	-3917.22220087	Eh
One Electron Energy	-6745.29205979	Eh
Two Electron Energy	2828.06985892	Eh
Potential Energy	-3382.26605366	Eh
Kinetic Energy	1688.39103005	Eh
Virial Ratio	2.00324806
Dispersion correction	-0.020425700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39679	-8.92037	2.47642
y	-8.35100	8.18666	-0.16434
z	-12.38312	10.77381	-1.60930
μ [Debye]			7.51854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87502361	Eh
Final Single Point Energy	-1693.89544931
CPCM Dielectric	-0.04297971	Eh
Nuclear Repulsion	2223.34717726	Eh
Dispersion correction	-0.020425700	Eh

Report data

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