Fenamiphos_CONF9_water

Title:	Fenamiphos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF9_water
S	-4.830846	-0.542177	-0.051264
P	2.140284	0.516686	0.671116
O	0.934979	0.741787	-0.393152
O	3.350522	1.029049	-0.233085
O	1.962036	1.234318	1.956158
N	2.281771	-1.103872	0.813007
C	2.469460	-2.040226	-0.299323
C	1.595137	-3.264412	-0.082178
C	3.934306	-2.418553	-0.460223
C	-0.384887	0.403667	-0.210045
C	-2.560655	0.298612	-1.264782
C	-1.205289	0.585563	-1.315943
C	3.838148	2.384629	-0.177590
C	-0.917322	-0.075997	0.974713
C	-3.102618	-0.192957	-0.064938
C	-2.273385	-0.374590	1.034323
C	-3.420561	0.514475	-2.471545
C	2.953407	3.353691	-0.922859
C	-5.134798	-1.093783	1.634479
H	2.136546	-1.540142	-1.211049
H	2.633585	-1.430882	1.704981
H	1.711648	-3.971060	-0.904244
H	1.869002	-3.779863	0.841008
H	0.541893	-2.989905	-0.018336
H	4.554773	-1.541844	-0.645637
H	4.064929	-3.104820	-1.297434
H	4.307163	-2.914742	0.438569
H	-0.776902	0.964140	-2.236449
H	3.961673	2.689167	0.863110
H	4.828830	2.344322	-0.627324
H	-0.317902	-0.223798	1.861814
H	-2.664544	-0.749926	1.969439
H	-4.228186	1.221085	-2.267252
H	-2.838138	0.908854	-3.302429
H	-3.887320	-0.414848	-2.805631
H	3.437271	4.330611	-0.939275
H	2.798090	3.040997	-1.955412
H	1.981871	3.477202	-0.443800
H	-4.593849	-2.008409	1.871123
H	-6.201906	-1.303347	1.691927
H	-4.898850	-0.322296	2.365402

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	C15	1.763211
S1	C19	1.799551
P2	O5	1.482599
P2	O4	1.595234
P2	N6	1.632899
P2	O3	1.623606
O3	C10	1.374736
O4	C13	1.441685
N6	C7	1.466037
N6	H21	1.013078
C7	C8	1.519942
C7	C9	1.521445
C7	H20	1.091861
C8	H23	1.092229
C8	H22	1.090284
C8	H24	1.090299
C9	H25	1.089943
C9	H26	1.090388
C9	H27	1.092270
C10	C12	1.388941
C10	C14	1.384636
C11	C15	1.405343
C11	C12	1.386353
C11	C17	1.497435
C12	H28	1.083590
C13	H29	1.091356
C13	H30	1.088731
C13	C18	1.509064
C14	C16	1.389827
C14	H31	1.080786
C15	C16	1.388882
C16	H32	1.080891
C17	H34	1.088632
C17	H33	1.092379
C17	H35	1.092300
C18	H38	1.090245
C18	H36	1.090306
C18	H37	1.089985
C19	H40	1.089007
C19	H41	1.088629
C19	H39	1.088654

Solvation input


CPCM Dielectric	-0.03495022Eh
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	-1528.84427662	Eh
Nuclear Repulsion	1824.88816609	Eh
Electronic Energy	-3353.73244271	Eh
One Electron Energy	-5726.23420762	Eh
Two Electron Energy	2372.50176491	Eh
Potential Energy	-3052.54986275	Eh
Kinetic Energy	1523.70558613	Eh
Virial Ratio	2.00337250
Dispersion correction	-0.019013504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14930	-5.65819	0.49111
y	-7.32680	6.03932	-1.28748
z	-5.51550	4.86147	-0.65403
μ [Debye]			3.87701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84427662	Eh
Final Single Point Energy	-1528.86329012
CPCM Dielectric	-0.03495022	Eh
Nuclear Repulsion	1824.88816609	Eh
Dispersion correction	-0.019013504	Eh

Report data

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