Pyridaphenthion_CONF71_water

Title:	Pyridaphenthion_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393331
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_CONF71_water
S	1.561528	-0.831575	-2.220164
P	2.092230	-0.164120	-0.510496
O	1.523001	1.320268	-0.101200
O	3.648715	0.129873	-0.432717
O	1.709608	-0.992396	0.793400
O	-3.650094	2.408035	0.522171
N	-1.943560	0.948313	0.134345
N	-0.645541	0.658635	0.005273
C	-2.794697	-0.198300	0.122892
C	0.207457	1.610923	0.025927
C	-2.453238	2.213756	0.338370
C	-0.146776	2.981090	0.172342
C	-1.453406	3.261021	0.323457
C	-2.506301	-1.255278	0.974821
C	-3.863975	-0.268227	-0.758052
C	4.346151	0.455969	0.796951
C	1.350533	-2.391503	0.767963
C	-3.297384	-2.393819	0.941111
C	-4.654978	-1.407638	-0.776612
C	-4.375392	-2.471213	0.069899
C	5.743619	0.880064	0.433909
C	2.556532	-3.279733	0.602412
H	0.611995	3.752001	0.162996
H	-1.800399	4.277247	0.449091
H	-1.667900	-1.197808	1.656906
H	-4.072424	0.542749	-1.441714
H	3.821732	1.256277	1.321331
H	4.360677	-0.426201	1.437995
H	0.862351	-2.567048	1.724640
H	0.617842	-2.561862	-0.022194
H	-3.068968	-3.218749	1.602260
H	-5.487038	-1.465115	-1.465439
H	-4.992896	-3.359035	0.047116
H	5.744241	1.773421	-0.190112
H	6.291237	1.109847	1.347847
H	6.281625	0.087294	-0.085688
H	2.243197	-4.321152	0.684281
H	3.025927	-3.152431	-0.373672
H	3.300750	-3.092656	1.376681

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	1.910525
P2	O4	1.585915
P2	O3	1.641631
P2	O5	1.591410
O3	C10	1.353254
O4	C16	1.450806
O5	C17	1.444674
O6	C11	1.226373
N7	C9	1.428036
N7	N8	1.336198
N7	C11	1.379400
N8	C10	1.278626
C9	C14	1.387861
C9	C15	1.387194
C10	C12	1.422771
C11	C13	1.447981
C12	H23	1.081723
C12	C13	1.344797
C13	H24	1.081158
C14	H25	1.082340
C14	C18	1.386804
C15	C19	1.387187
C15	H26	1.080984
C16	H28	1.090583
C16	C21	1.504850
C16	H27	1.091092
C17	H29	1.088287
C17	C22	1.506915
C17	H30	1.090966
C18	C20	1.388201
C18	H31	1.081574
C19	C20	1.387783
C19	H32	1.081716
C20	H33	1.081692
C21	H36	1.089915
C21	H35	1.089940
C21	H34	1.089720
C22	H37	1.090612
C22	H38	1.090540
C22	H39	1.090115

Solvation input


CPCM Dielectric	-0.04338193Eh
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	-1693.87708230	Eh
Nuclear Repulsion	2201.58571186	Eh
Electronic Energy	-3895.46279417	Eh
One Electron Energy	-6701.86787835	Eh
Two Electron Energy	2806.40508418	Eh
Potential Energy	-3382.25549074	Eh
Kinetic Energy	1688.37840843	Eh
Virial Ratio	2.00325678
Dispersion correction	-0.019438824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.74161	-10.56582	2.17579
y	-11.42135	10.98394	-0.43741
z	8.95528	-7.02703	1.92825
μ [Debye]			7.47286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8770823	Eh
Final Single Point Energy	-1693.89652113
CPCM Dielectric	-0.04338193	Eh
Nuclear Repulsion	2201.58571186	Eh
Dispersion correction	-0.019438824	Eh

Report data

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