Pyridaphenthion_CONF119_water

Title:	Pyridaphenthion_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393384
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_CONF119_water
S	3.934062	-0.371736	-1.460304
P	2.297174	-0.175819	-0.490540
O	1.230879	0.736728	-1.321364
O	2.280345	0.614460	0.886305
O	1.545131	-1.524150	-0.100588
O	-3.268578	2.439898	0.980784
N	-1.971457	0.803942	0.067680
N	-0.841178	0.365936	-0.485475
C	-2.896367	-0.231099	0.405771
C	0.085608	1.209665	-0.740772
C	-2.231171	2.119313	0.413912
C	-0.028255	2.604087	-0.495252
C	-1.173963	3.040473	0.059846
C	-2.451658	-1.289276	1.185672
C	-4.203282	-0.187825	-0.057621
C	3.176666	0.272599	1.970688
C	1.589998	-2.714297	-0.916835
C	-3.328789	-2.313117	1.509969
C	-5.073591	-1.215403	0.275471
C	-4.641349	-2.275896	1.060658
C	4.351771	1.214667	2.000676
C	0.707024	-2.614960	-2.135616
H	0.781564	3.273676	-0.750560
H	-1.331664	4.086085	0.285323
H	-1.427498	-1.316496	1.534722
H	-4.539848	0.624372	-0.687405
H	2.578450	0.355089	2.876236
H	3.504336	-0.765377	1.884732
H	2.625401	-2.917204	-1.195775
H	1.256227	-3.513039	-0.257516
H	-2.983758	-3.137954	2.118837
H	-6.092423	-1.187568	-0.087022
H	-5.325042	-3.074216	1.316806
H	4.970272	1.111607	1.109710
H	4.028694	2.252388	2.085200
H	4.969848	0.985410	2.868777
H	0.729945	-3.570583	-2.659808
H	-0.328285	-2.405970	-1.868763
H	1.050936	-1.851217	-2.834049

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	1.912649
P2	O4	1.587617
P2	O3	1.630949
P2	O5	1.592365
O3	C10	1.368357
O4	C16	1.447808
O5	C17	1.443857
O6	C11	1.224880
N7	C9	1.428662
N7	C11	1.384749
N7	N8	1.332426
N8	C10	1.279057
C9	C15	1.387311
C9	C14	1.387714
C10	C12	1.420443
C11	C13	1.446232
C12	C13	1.345813
C12	H23	1.081360
C13	H24	1.081209
C14	H25	1.082350
C14	C18	1.386643
C15	H26	1.081466
C15	C19	1.387193
C16	C21	1.506407
C16	H27	1.088432
C16	H28	1.091856
C17	H29	1.091347
C17	H30	1.088161
C17	C22	1.508290
C18	H31	1.081722
C18	C20	1.387833
C19	C20	1.388523
C19	H32	1.081755
C20	H33	1.081833
C21	H36	1.090035
C21	H35	1.090132
C21	H34	1.089489
C22	H39	1.090590
C22	H37	1.090192
C22	H38	1.089382

Solvation input


CPCM Dielectric	-0.03849975Eh
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	-1693.87467881	Eh
Nuclear Repulsion	2207.25522500	Eh
Electronic Energy	-3901.12990380	Eh
One Electron Energy	-6712.96088532	Eh
Two Electron Energy	2811.83098151	Eh
Potential Energy	-3382.25706727	Eh
Kinetic Energy	1688.38238846	Eh
Virial Ratio	2.00325299
Dispersion correction	-0.019506424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.15077	-1.48406	0.66671
y	-9.96270	8.95797	-1.00473
z	5.89021	-5.25975	0.63046
μ [Debye]			3.45859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87467881	Eh
Final Single Point Energy	-1693.89418523
CPCM Dielectric	-0.03849975	Eh
Nuclear Repulsion	2207.255225	Eh
Dispersion correction	-0.019506424	Eh

Report data

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