Pyridaphenthion_CONF96_water

Title:	Pyridaphenthion_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393319
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_CONF96_water
S	4.120169	0.425258	0.921141
P	2.367819	0.182203	0.197283
O	1.327695	1.304036	0.767190
O	1.664491	-1.221799	0.458922
O	2.139424	0.384858	-1.361571
O	-3.476360	1.918555	-1.463681
N	-2.006742	0.803703	-0.125418
N	-0.802838	0.631742	0.418622
C	-2.915431	-0.269624	0.122935
C	0.107843	1.497610	0.180166
C	-2.363939	1.853198	-0.955268
C	-0.092908	2.654205	-0.619150
C	-1.312488	2.824536	-1.161654
C	-2.512960	-1.562883	-0.178749
C	-4.160877	-0.022810	0.681103
C	1.908017	-2.013237	1.642065
C	3.058419	-0.122621	-2.357113
C	-3.368606	-2.621650	0.084465
C	-5.011294	-1.088579	0.935241
C	-4.619767	-2.386803	0.637524
C	1.282890	-1.420129	2.879531
C	2.997467	-1.622554	-2.505773
H	0.712399	3.359070	-0.774655
H	-1.538665	3.674607	-1.790112
H	-1.536835	-1.744115	-0.610121
H	-4.462042	0.983677	0.937074
H	1.475170	-2.985249	1.414470
H	2.984202	-2.143992	1.767089
H	2.758598	0.371571	-3.278706
H	4.068172	0.209702	-2.109239
H	-3.055580	-3.630532	-0.148210
H	-5.981597	-0.900904	1.374901
H	-5.287102	-3.213681	0.840179
H	1.742371	-0.471772	3.159254
H	0.210825	-1.269448	2.757596
H	1.430304	-2.111764	3.709132
H	3.392453	-2.144515	-1.634424
H	1.980956	-1.967593	-2.692970
H	3.609190	-1.908780	-3.361723

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	1.911485
P2	O4	1.591963
P2	O3	1.632532
P2	O5	1.588477
O3	C10	1.367519
O4	C16	1.444128
O5	C17	1.446786
O6	C11	1.224841
N7	N8	1.332267
N7	C11	1.384803
N7	C9	1.428085
N8	C10	1.279034
C9	C15	1.386941
C9	C14	1.387629
C10	C12	1.420183
C11	C13	1.446251
C12	C13	1.345622
C12	H23	1.081451
C13	H24	1.081081
C14	H25	1.082473
C14	C18	1.386506
C15	H26	1.081313
C15	C19	1.386960
C16	H27	1.088101
C16	H28	1.091285
C16	C21	1.507940
C17	H30	1.091550
C17	H29	1.087866
C17	C22	1.508514
C18	H31	1.081650
C18	C20	1.387959
C19	C20	1.388277
C19	H32	1.081670
C20	H33	1.081727
C21	H35	1.089448
C21	H36	1.090104
C21	H34	1.090298
C22	H37	1.089819
C22	H38	1.089674
C22	H39	1.090312

Solvation input


CPCM Dielectric	-0.03843127Eh
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	-1693.87486104	Eh
Nuclear Repulsion	2214.31744915	Eh
Electronic Energy	-3908.19231020	Eh
One Electron Energy	-6727.12080716	Eh
Two Electron Energy	2818.92849696	Eh
Potential Energy	-3382.26821520	Eh
Kinetic Energy	1688.39335416	Eh
Virial Ratio	2.00324658
Dispersion correction	-0.019748675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52788	0.22472	0.75261
y	-15.48073	14.30986	-1.17087
z	-0.91934	0.63582	-0.28353
μ [Debye]			3.61055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87486104	Eh
Final Single Point Energy	-1693.89460972
CPCM Dielectric	-0.03843127	Eh
Nuclear Repulsion	2214.31744915	Eh
Dispersion correction	-0.019748675	Eh

Report data

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