Pyridaphenthion_CONF72_water

Title:	Pyridaphenthion_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393330
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_CONF72_water
S	0.975433	-1.822621	1.919866
P	1.931716	-0.363484	1.134555
O	1.320372	1.138350	1.369434
O	2.190230	-0.399566	-0.432637
O	3.357664	-0.007614	1.740617
O	-3.405673	2.742932	-0.477925
N	-1.786362	1.164183	-0.229621
N	-0.590376	0.747467	0.198624
C	-2.514486	0.199275	-0.990481
C	0.113988	1.542456	0.911983
C	-2.321199	2.415188	-0.007783
C	-0.300497	2.855430	1.271682
C	-1.492337	3.273695	0.811256
C	-3.720447	-0.287851	-0.506943
C	-1.992099	-0.256918	-2.190415
C	1.580679	-1.344325	-1.340410
C	4.207133	-1.022016	2.321324
C	-4.410578	-1.240638	-1.240532
C	-2.683715	-1.218944	-2.912774
C	-3.894220	-1.708082	-2.442205
C	1.713545	-0.786672	-2.734401
C	4.768428	-1.969500	1.290459
H	0.332901	3.480248	1.886757
H	-1.868917	4.262404	1.033662
H	-4.113465	0.061854	0.438544
H	-1.053871	0.134521	-2.560864
H	2.098494	-2.299714	-1.245460
H	0.534469	-1.494506	-1.075392
H	5.001005	-0.464555	2.813928
H	3.647773	-1.561100	3.087704
H	-5.350911	-1.623010	-0.866743
H	-2.276543	-1.579280	-3.847986
H	-4.434192	-2.454267	-3.009702
H	1.254442	-1.477459	-3.441188
H	1.209385	0.175304	-2.827510
H	2.758271	-0.660267	-3.018377
H	5.455915	-2.656688	1.784030
H	3.990690	-2.571098	0.818089
H	5.322282	-1.440229	0.515737

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	1.913184
P2	O3	1.638418
P2	O5	1.589743
P2	O4	1.588780
O3	C10	1.352008
O4	C16	1.445051
O5	C17	1.444932
O6	C11	1.226594
N7	N8	1.336947
N7	C11	1.378505
N7	C9	1.428328
N8	C10	1.279460
C9	C15	1.385944
C9	C14	1.387603
C10	C12	1.423054
C11	C13	1.447367
C12	H23	1.081623
C12	C13	1.344403
C13	H24	1.081121
C14	H25	1.081990
C14	C18	1.386448
C15	H26	1.082002
C15	C19	1.387670
C16	C21	1.507263
C16	H27	1.090833
C16	H28	1.089653
C17	H29	1.087959
C17	C22	1.508463
C17	H30	1.091253
C18	H31	1.081736
C18	C20	1.388938
C19	H32	1.081782
C19	C20	1.387809
C20	H33	1.081857
C21	H35	1.090066
C21	H36	1.089988
C21	H34	1.089729
C22	H38	1.090839
C22	H37	1.090173
C22	H39	1.089530

Solvation input


CPCM Dielectric	-0.04062682Eh
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	-1693.87627327	Eh
Nuclear Repulsion	2219.21895407	Eh
Electronic Energy	-3913.09522734	Eh
One Electron Energy	-6737.10358267	Eh
Two Electron Energy	2824.00835533	Eh
Potential Energy	-3382.27066622	Eh
Kinetic Energy	1688.39439295	Eh
Virial Ratio	2.00324680
Dispersion correction	-0.020394284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26898	-8.12180	2.14718
y	-11.23430	10.61691	-0.61739
z	-11.23483	10.87463	-0.36020
μ [Debye]			5.75215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87627327	Eh
Final Single Point Energy	-1693.89666756
CPCM Dielectric	-0.04062682	Eh
Nuclear Repulsion	2219.21895407	Eh
Dispersion correction	-0.020394284	Eh

Report data

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