Pyridaphenthion_CONF87_water

Title:	Pyridaphenthion_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393324
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_CONF87_water
S	1.625801	-2.036772	-0.213156
P	2.240636	-0.294836	0.290194
O	1.413323	0.982910	-0.301246
O	3.702130	0.120473	-0.167351
O	2.212632	0.072891	1.836381
O	-3.661148	1.897238	1.051018
N	-2.061143	0.809771	-0.149657
N	-0.796233	0.556401	-0.481117
C	-3.015122	-0.052616	-0.772642
C	0.129165	1.237928	0.082264
C	-2.476319	1.754069	0.772945
C	-0.115797	2.271595	1.025879
C	-1.397637	2.524956	1.349193
C	-4.004705	0.474835	-1.589230
C	-2.915699	-1.419886	-0.561765
C	4.345859	-0.422030	-1.341867
C	2.417859	-0.916562	2.870938
C	-4.907735	-0.383744	-2.198262
C	-3.820105	-2.270954	-1.179543
C	-4.817979	-1.754695	-1.995254
C	3.809338	0.182978	-2.614681
C	3.840585	-1.414635	2.921363
H	0.706663	2.830892	1.450731
H	-1.660760	3.296124	2.059773
H	-4.063614	1.540990	-1.764895
H	-2.136263	-1.818347	0.075352
H	5.400384	-0.188771	-1.209841
H	4.237447	-1.507775	-1.342119
H	2.148179	-0.405761	3.793055
H	1.716132	-1.738894	2.721309
H	-5.679727	0.022016	-2.838684
H	-3.744636	-3.338036	-1.017842
H	-5.524894	-2.419990	-2.473075
H	3.884229	1.269761	-2.604817
H	4.398445	-0.184928	-3.454609
H	2.771151	-0.095927	-2.794869
H	3.951884	-2.068413	3.786668
H	4.104147	-1.995632	2.036829
H	4.550312	-0.594629	3.028081

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	1.914608
P2	O4	1.586756
P2	O3	1.633059
P2	O5	1.589560
O3	C10	1.364249
O4	C16	1.445055
O5	C17	1.446182
O6	C11	1.225415
N7	C11	1.383931
N7	N8	1.331938
N7	C9	1.428950
N8	C10	1.279937
C9	C14	1.387190
C9	C15	1.387004
C10	C12	1.420874
C11	C13	1.445643
C12	H23	1.081551
C12	C13	1.346045
C13	H24	1.081137
C14	H25	1.082134
C14	C18	1.386918
C15	C19	1.387053
C15	H26	1.082686
C16	H28	1.091144
C16	H27	1.088055
C16	C21	1.507961
C17	H29	1.088092
C17	H30	1.091348
C17	C22	1.508234
C18	C20	1.388803
C18	H31	1.082013
C19	H32	1.081900
C19	C20	1.388402
C20	H33	1.081970
C21	H34	1.089405
C21	H36	1.089994
C21	H35	1.089900
C22	H37	1.090214
C22	H39	1.089730
C22	H38	1.090607

Solvation input


CPCM Dielectric	-0.03989217Eh
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	-1693.87527980	Eh
Nuclear Repulsion	2184.04258740	Eh
Electronic Energy	-3877.91786720	Eh
One Electron Energy	-6667.05685868	Eh
Two Electron Energy	2789.13899148	Eh
Potential Energy	-3382.26295727	Eh
Kinetic Energy	1688.38767747	Eh
Virial Ratio	2.00325020
Dispersion correction	-0.018680919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11456	-9.62215	2.49241
y	-5.86172	5.98085	0.11913
z	-0.41029	0.78461	0.37432
μ [Debye]			6.41341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8752798	Eh
Final Single Point Energy	-1693.89396072
CPCM Dielectric	-0.03989217	Eh
Nuclear Repulsion	2184.0425874	Eh
Dispersion correction	-0.018680919	Eh

Report data

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