Pyridaphenthion_CONF109_water

Title:	Pyridaphenthion_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393389
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_CONF109_water
S	4.228795	0.600942	-0.116692
P	2.354402	0.232690	0.000902
O	1.503009	1.523458	-0.521436
O	1.718736	0.010107	1.435850
O	1.820642	-1.021581	-0.816263
O	-3.770838	2.190358	-0.221809
N	-1.921675	0.857350	-0.211767
N	-0.598602	0.672452	-0.259027
C	-2.662462	-0.314604	0.129001
C	0.154302	1.679654	-0.487607
C	-2.558151	2.073999	-0.358234
C	-0.336548	2.994101	-0.725944
C	-1.667662	3.172098	-0.667257
C	-3.707103	-0.741868	-0.677997
C	-2.302702	-1.028728	1.263565
C	2.359333	-0.783203	2.461010
C	2.232304	-1.310521	-2.170077
C	-4.405057	-1.889988	-0.333417
C	-3.001120	-2.180614	1.594283
C	-4.056721	-2.609648	0.801734
C	2.216755	-2.264070	2.215338
C	2.058172	-2.786292	-2.411419
H	0.346197	3.804991	-0.939820
H	-2.115211	4.143680	-0.824445
H	-3.968577	-0.199589	-1.576392
H	-1.480468	-0.692245	1.881996
H	3.408359	-0.491341	2.537618
H	1.860674	-0.490755	3.382730
H	1.615241	-0.720180	-2.849119
H	3.273774	-1.013830	-2.308028
H	-5.219626	-2.225593	-0.961074
H	-2.720974	-2.738341	2.477850
H	-4.603041	-3.505624	1.064838
H	2.597789	-2.799022	3.085505
H	1.173326	-2.548371	2.079076
H	2.788451	-2.597096	1.349260
H	2.355530	-3.015859	-3.434389
H	2.683667	-3.374415	-1.739797
H	1.020771	-3.096610	-2.287584

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	1.913841
P2	O5	1.589294
P2	O4	1.585147
P2	O3	1.632112
O3	C10	1.358143
O4	C16	1.445911
O5	C17	1.444218
O6	C11	1.225872
N7	C9	1.427713
N7	N8	1.336766
N7	C11	1.380865
N8	C10	1.278112
C9	C14	1.387471
C9	C15	1.388033
C10	C12	1.423204
C11	C13	1.447165
C12	H23	1.081400
C12	C13	1.344244
C13	H24	1.081194
C14	C18	1.387103
C14	H25	1.081457
C15	H26	1.082472
C15	C19	1.387085
C16	H27	1.091562
C16	H28	1.088005
C16	C21	1.507863
C17	C22	1.505479
C17	H30	1.091657
C17	H29	1.091040
C18	C20	1.388458
C18	H31	1.081715
C19	H32	1.081773
C19	C20	1.387983
C20	H33	1.081879
C21	H34	1.090207
C21	H35	1.090018
C21	H36	1.089878
C22	H38	1.090050
C22	H39	1.089878
C22	H37	1.089766

Solvation input


CPCM Dielectric	-0.04099556Eh
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	-1693.87584482	Eh
Nuclear Repulsion	2208.64538445	Eh
Electronic Energy	-3902.52122927	Eh
One Electron Energy	-6715.86333846	Eh
Two Electron Energy	2813.34210919	Eh
Potential Energy	-3382.25782486	Eh
Kinetic Energy	1688.38198004	Eh
Virial Ratio	2.00325392
Dispersion correction	-0.019120193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24056	0.37060	0.61116
y	-20.29158	19.05971	-1.23187
z	1.04417	-1.27687	-0.23270
μ [Debye]			3.54502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87584482	Eh
Final Single Point Energy	-1693.89496502
CPCM Dielectric	-0.04099556	Eh
Nuclear Repulsion	2208.64538445	Eh
Dispersion correction	-0.019120193	Eh

Report data

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