Fenamiphos_CONF20_water

Title:	Fenamiphos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383557
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_CONF20_water
S	-5.136409	0.265024	-0.183333
P	1.937281	0.300650	0.641355
O	0.680966	-0.672452	0.318761
O	1.964727	1.141899	-0.715358
O	1.803231	1.091536	1.888446
N	3.225540	-0.701640	0.626051
C	3.611423	-1.577598	-0.483645
C	3.125354	-3.002968	-0.263988
C	5.119962	-1.527611	-0.663569
C	-0.646507	-0.340298	0.207738
C	-2.872433	-1.219518	-0.150335
C	-1.504712	-1.406426	-0.029833
C	2.582564	2.443210	-0.776872
C	-1.151679	0.943093	0.325031
C	-3.389428	0.081798	-0.028874
C	-2.522208	1.142125	0.202799
C	-3.770141	-2.391386	-0.401458
C	4.090927	2.377850	-0.772852
C	-5.398768	2.023526	0.094066
H	3.145146	-1.184223	-1.388980
H	3.548039	-1.006135	1.537041
H	3.416708	-3.640328	-1.099480
H	3.561247	-3.425377	0.644048
H	2.040288	-3.049797	-0.172392
H	5.429443	-2.167059	-1.490723
H	5.631017	-1.876938	0.236263
H	5.460008	-0.513447	-0.874369
H	-1.094660	-2.405622	-0.119676
H	2.219934	2.881558	-1.704980
H	2.216945	3.062317	0.044365
H	-0.519561	1.800086	0.513908
H	-2.894350	2.152697	0.297008
H	-4.507265	-2.510927	0.395857
H	-4.325991	-2.280074	-1.335076
H	-3.198502	-3.315599	-0.465215
H	4.488113	2.027536	0.179501
H	4.466472	1.732797	-1.567617
H	4.485417	3.380084	-0.943505
H	-5.063813	2.334937	1.082009
H	-6.475013	2.178903	0.033781
H	-4.922616	2.635658	-0.669848

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	C19	1.799475
S1	C15	1.763341
P2	N6	1.632308
P2	O4	1.596597
P2	O5	1.482803
P2	O3	1.621518
O3	C10	1.372894
O4	C13	1.441845
N6	H21	1.013225
N6	C7	1.465481
C7	C8	1.521904
C7	C9	1.520053
C7	H20	1.091691
C8	H23	1.092228
C8	H24	1.089932
C8	H22	1.090487
C9	H25	1.090347
C9	H26	1.092202
C9	H27	1.090228
C10	C12	1.389095
C10	C14	1.384214
C11	C12	1.385683
C11	C17	1.497403
C11	C15	1.405511
C12	H28	1.083793
C13	C18	1.509784
C13	H30	1.091513
C13	H29	1.088593
C14	H31	1.081520
C14	C16	1.390289
C15	C16	1.389257
C16	H32	1.081028
C17	H35	1.088580
C17	H34	1.092246
C17	H33	1.092407
C18	H36	1.089703
C18	H38	1.090513
C18	H37	1.090311
C19	H41	1.088573
C19	H40	1.089073
C19	H39	1.088670

Solvation input


CPCM Dielectric	-0.03627128Eh
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	-1528.84438253	Eh
Nuclear Repulsion	1807.05828357	Eh
Electronic Energy	-3335.90266610	Eh
One Electron Energy	-5690.56300112	Eh
Two Electron Energy	2354.66033502	Eh
Potential Energy	-3052.54796079	Eh
Kinetic Energy	1523.70357826	Eh
Virial Ratio	2.00337389
Dispersion correction	-0.018985041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79853	-13.83575	0.96278
y	-3.26604	3.20587	-0.06017
z	-7.42686	6.05020	-1.37666
μ [Debye]			4.27275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84438253	Eh
Final Single Point Energy	-1528.86336757
CPCM Dielectric	-0.03627128	Eh
Nuclear Repulsion	1807.05828357	Eh
Dispersion correction	-0.018985041	Eh

Report data

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