Pyridaphenthion_CONF68_water

Title:	Pyridaphenthion_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393335
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_CONF68_water
S	1.059776	-1.621452	2.113399
P	1.956756	-0.299471	1.059304
O	1.380458	1.232171	1.138615
O	2.078217	-0.560034	-0.504077
O	3.424883	0.121264	1.497750
O	-3.481399	2.593121	-0.543972
N	-1.794449	1.087439	-0.303138
N	-0.569890	0.729150	0.093152
C	-2.516104	0.057241	-0.980223
C	0.145783	1.585669	0.718128
C	-2.359202	2.330481	-0.123279
C	-0.284149	2.911226	1.007066
C	-1.511865	3.264897	0.587967
C	-3.646447	-0.489367	-0.392355
C	-2.049578	-0.406225	-2.200595
C	1.432461	-1.658264	-1.186159
C	4.370796	-0.849280	1.998346
C	-4.316987	-1.516763	-1.039293
C	-2.722301	-1.439219	-2.837441
C	-3.856143	-1.993016	-2.259644
C	1.560648	-1.422032	-2.667740
C	4.784950	-1.863262	0.959250
H	0.362668	3.595100	1.539484
H	-1.904371	4.256607	0.765742
H	-3.991779	-0.130369	0.568432
H	-1.168258	0.031309	-2.650921
H	1.920358	-2.588721	-0.892899
H	0.385790	-1.711251	-0.887625
H	5.222563	-0.254764	2.321200
H	3.947434	-1.337738	2.877831
H	-5.196967	-1.949720	-0.583041
H	-2.359591	-1.807014	-3.788012
H	-4.379985	-2.796929	-2.758688
H	1.066885	-2.236176	-3.198054
H	1.083807	-0.489190	-2.968847
H	2.603158	-1.399588	-2.985146
H	5.591180	-2.472191	1.369599
H	3.971713	-2.539602	0.691966
H	5.156775	-1.384856	0.053065

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	1.913981
P2	O3	1.638395
P2	O4	1.589593
P2	O5	1.588915
O3	C10	1.351367
O4	C16	1.445111
O5	C17	1.444750
O6	C11	1.226902
N7	N8	1.336025
N7	C11	1.377116
N7	C9	1.428474
N8	C10	1.279221
C9	C15	1.386274
C9	C14	1.386378
C10	C12	1.423175
C11	C13	1.448097
C12	H23	1.081446
C12	C13	1.344624
C13	H24	1.081274
C14	H25	1.082241
C14	C18	1.386973
C15	H26	1.082106
C15	C19	1.387518
C16	H28	1.089702
C16	C21	1.505762
C16	H27	1.090777
C17	H29	1.087746
C17	H30	1.091476
C17	C22	1.509769
C18	H31	1.081657
C18	C20	1.388687
C19	H32	1.081858
C19	C20	1.387854
C20	H33	1.081541
C21	H36	1.089990
C21	H34	1.089892
C21	H35	1.090063
C22	H37	1.090499
C22	H38	1.090977
C22	H39	1.090091

Solvation input


CPCM Dielectric	-0.04096518Eh
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	-1693.87666870	Eh
Nuclear Repulsion	2223.42680910	Eh
Electronic Energy	-3917.30347779	Eh
One Electron Energy	-6745.52225635	Eh
Two Electron Energy	2828.21877856	Eh
Potential Energy	-3382.27767292	Eh
Kinetic Energy	1688.40100422	Eh
Virial Ratio	2.00324311
Dispersion correction	-0.020649824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96065	-7.76641	2.19423
y	-13.24148	12.48495	-0.75653
z	-11.36362	10.82668	-0.53694
μ [Debye]			6.05529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8766687	Eh
Final Single Point Energy	-1693.89731852
CPCM Dielectric	-0.04096518	Eh
Nuclear Repulsion	2223.4268091	Eh
Dispersion correction	-0.020649824	Eh

Report data

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