Pyridaphenthion_CONF45_water

Title:	Pyridaphenthion_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393349
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_CONF45_water
S	0.867880	-1.804399	2.023681
P	1.906818	-0.482806	1.110178
O	1.390981	1.069783	1.186758
O	2.112574	-0.627389	-0.456872
O	3.331419	-0.286018	1.775003
O	-3.340435	2.749686	-0.564468
N	-1.734699	1.143305	-0.369918
N	-0.556530	0.704417	0.082336
C	-2.532139	0.122555	-0.968353
C	0.210156	1.516063	0.703470
C	-2.219126	2.424181	-0.191847
C	-0.103797	2.885953	0.923374
C	-1.293508	3.319214	0.471319
C	-3.110485	0.311116	-2.215899
C	-2.684667	-1.079549	-0.289629
C	2.090204	-1.898204	-1.147941
C	4.400634	0.486405	1.172623
C	-3.853410	-0.715878	-2.780233
C	-3.422899	-2.101323	-0.866173
C	-4.014331	-1.920261	-2.108932
C	0.765287	-2.114904	-1.832879
C	5.420785	-0.428792	0.546731
H	0.596201	3.534464	1.432639
H	-1.609531	4.344290	0.606264
H	-2.969419	1.234917	-2.759674
H	-2.218228	-1.221792	0.676765
H	2.904528	-1.848716	-1.869140
H	2.308641	-2.710907	-0.453316
H	4.008427	1.198163	0.444409
H	4.837313	1.060854	1.988204
H	-4.302769	-0.572932	-3.753894
H	-3.537787	-3.038323	-0.337667
H	-4.593925	-2.717088	-2.555531
H	0.819679	-3.033173	-2.418605
H	-0.047992	-2.222724	-1.115613
H	0.526887	-1.298621	-2.515455
H	6.244169	0.171320	0.157982
H	5.831760	-1.126084	1.276864
H	5.001600	-0.998230	-0.283221

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	1.913240
P2	O4	1.587100
P2	O5	1.584363
P2	O3	1.637829
O3	C10	1.351696
O4	C16	1.446737
O5	C17	1.450076
O6	C11	1.225616
N7	C9	1.426873
N7	C11	1.380950
N7	N8	1.336128
N8	C10	1.277648
C9	C14	1.387952
C9	C15	1.388879
C10	C12	1.422506
C11	C13	1.448324
C12	C13	1.344426
C12	H23	1.081626
C13	H24	1.081139
C14	H25	1.081203
C14	C18	1.387489
C15	H26	1.082458
C15	C19	1.386150
C16	H28	1.091194
C16	H27	1.088899
C16	C21	1.507151
C17	H30	1.088969
C17	C22	1.506663
C17	H29	1.091202
C18	C20	1.388193
C18	H31	1.081838
C19	H32	1.081890
C19	C20	1.388173
C20	H33	1.081810
C21	H34	1.090528
C21	H36	1.090441
C21	H35	1.089733
C22	H37	1.090514
C22	H39	1.090319
C22	H38	1.090051

Solvation input


CPCM Dielectric	-0.04129478Eh
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	-1693.87579909	Eh
Nuclear Repulsion	2225.43343411	Eh
Electronic Energy	-3919.30923320	Eh
One Electron Energy	-6749.61094391	Eh
Two Electron Energy	2830.30171072	Eh
Potential Energy	-3382.26437722	Eh
Kinetic Energy	1688.38857813	Eh
Virial Ratio	2.00324998
Dispersion correction	-0.020946272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24197	-8.35120	2.89077
y	-8.13365	8.47247	0.33882
z	-12.30750	11.05042	-1.25707
μ [Debye]			8.05857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87579909	Eh
Final Single Point Energy	-1693.89674536
CPCM Dielectric	-0.04129478	Eh
Nuclear Repulsion	2225.43343411	Eh
Dispersion correction	-0.020946272	Eh

Report data

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