Pyridaphenthion_CONF126_water

Title:	Pyridaphenthion_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393382
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_CONF126_water
S	4.181601	-0.156097	0.643251
P	2.365560	-0.288377	0.057443
O	1.531265	1.022570	0.583748
O	1.536349	-1.566963	0.501960
O	2.050572	-0.346593	-1.498495
O	-3.416545	2.122762	-1.070322
N	-1.889918	0.754184	-0.073501
N	-0.649906	0.459905	0.316792
C	-2.815209	-0.320244	0.098317
C	0.271340	1.334330	0.169100
C	-2.274142	1.944312	-0.664029
C	0.038933	2.636170	-0.352981
C	-1.213593	2.924478	-0.752049
C	-2.471674	-1.576411	-0.381887
C	-4.007616	-0.121631	0.779522
C	1.722948	-2.211016	1.781832
C	2.915536	0.258101	-2.487388
C	-3.330053	-2.645084	-0.174109
C	-4.862619	-1.196342	0.974938
C	-4.527871	-2.457451	0.501192
C	1.123893	-1.433051	2.927053
C	2.836817	1.763639	-2.492199
H	0.846634	3.352025	-0.422174
H	-1.464603	3.889344	-1.170469
H	-1.535522	-1.723346	-0.904313
H	-4.262533	0.850394	1.178633
H	1.235175	-3.177433	1.672264
H	2.788377	-2.387234	1.940131
H	3.938312	-0.084021	-2.321909
H	2.571956	-0.152615	-3.434266
H	-3.059843	-3.625011	-0.543796
H	-5.789840	-1.046018	1.511220
H	-5.196378	-3.292475	0.662979
H	0.062207	-1.242819	2.775547
H	1.229854	-2.023788	3.837196
H	1.631538	-0.482784	3.094917
H	3.443411	2.139784	-3.316510
H	1.815613	2.112026	-2.645243
H	3.227481	2.201837	-1.573518

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	1.912766
P2	O5	1.588568
P2	O4	1.587441
P2	O3	1.640618
O3	C10	1.362548
O4	C16	1.444886
O5	C17	1.446280
O6	C11	1.225562
N7	C9	1.428314
N7	N8	1.332876
N7	C11	1.383024
N8	C10	1.278721
C9	C15	1.387560
C9	C14	1.388009
C10	C12	1.421749
C11	C13	1.446802
C12	C13	1.345808
C12	H23	1.081488
C13	H24	1.081225
C14	H25	1.082081
C14	C18	1.386380
C15	H26	1.081252
C15	C19	1.387163
C16	H28	1.091444
C16	C21	1.508518
C16	H27	1.088067
C17	H29	1.091101
C17	C22	1.507602
C17	H30	1.087802
C18	C20	1.387806
C18	H31	1.081637
C19	C20	1.388124
C19	H32	1.081635
C20	H33	1.081823
C21	H36	1.090362
C21	H35	1.090210
C21	H34	1.089183
C22	H37	1.090381
C22	H38	1.089795
C22	H39	1.090234

Solvation input


CPCM Dielectric	-0.03972836Eh
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	-1693.87421767	Eh
Nuclear Repulsion	2226.37036196	Eh
Electronic Energy	-3920.24457964	Eh
One Electron Energy	-6751.08299489	Eh
Two Electron Energy	2830.83841526	Eh
Potential Energy	-3382.25934781	Eh
Kinetic Energy	1688.38513014	Eh
Virial Ratio	2.00325109
Dispersion correction	-0.020567128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88533	1.52240	0.63707
y	-4.32931	4.20465	-0.12466
z	0.16025	-0.19352	-0.03327
μ [Debye]			1.65219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87421767	Eh
Final Single Point Energy	-1693.8947848
CPCM Dielectric	-0.03972836	Eh
Nuclear Repulsion	2226.37036196	Eh
Dispersion correction	-0.020567128	Eh

Report data

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