Fenamiphos_CONF593_gas

Title:	Fenamiphos_CONF593_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383683
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_CONF593_gas
S	-4.697848	1.250356	0.554328
P	1.915224	-0.522514	0.339870
O	0.567294	-1.430996	0.378542
O	1.640694	0.380701	-0.964459
O	2.248869	0.246605	1.551801
N	2.996471	-1.694792	-0.062532
C	4.418947	-1.579039	0.250004
C	5.156503	-0.661562	-0.718703
C	5.028448	-2.972762	0.280269
C	-0.654708	-0.812508	0.435335
C	-2.738905	-0.287391	-0.667256
C	-1.488722	-0.893609	-0.667966
C	1.581072	1.809987	-0.927876
C	-1.048344	-0.129612	1.574518
C	-3.127338	0.431226	0.471148
C	-2.288759	0.486906	1.578623
C	-3.618245	-0.393526	-1.876515
C	0.164667	2.306528	-1.116167
C	-4.298100	2.788285	-0.317646
H	4.482596	-1.153031	1.252675
H	2.782128	-2.267207	-0.866568
H	6.215292	-0.594594	-0.465376
H	5.082153	-1.030999	-1.743600
H	4.747692	0.348757	-0.695593
H	4.985647	-3.445294	-0.704548
H	4.503660	-3.613599	0.987567
H	6.077334	-2.928676	0.572683
H	-1.154217	-1.440953	-1.540413
H	1.997826	2.183027	0.009083
H	2.218306	2.164788	-1.740203
H	-0.398626	-0.078793	2.437355
H	-2.614446	1.029992	2.455990
H	-3.238431	-1.139545	-2.572984
H	-4.637900	-0.662928	-1.605237
H	-3.674587	0.554957	-2.414284
H	-0.479862	2.018163	-0.286029
H	0.168656	3.395956	-1.174062
H	-0.272500	1.922436	-2.037420
H	-5.194718	3.406157	-0.310731
H	-4.013798	2.604375	-1.352157
H	-3.498163	3.325904	0.187497

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	1.812557
S1	C15	1.773244
P2	O5	1.473648
P2	O4	1.610105
P2	O3	1.625961
P2	N6	1.644767
O3	C10	1.370781
O4	C13	1.430997
N6	C7	1.460998
N6	H21	1.009988
C7	C8	1.524515
C7	C9	1.521470
C7	H20	1.091276
C8	H24	1.090140
C8	H22	1.090731
C8	H23	1.091982
C9	H26	1.089195
C9	H27	1.089776
C9	H25	1.093153
C10	C14	1.385292
C10	C12	1.385435
C11	C15	1.401162
C11	C12	1.389409
C11	C17	1.498937
C12	H28	1.082886
C13	C18	1.512683
C13	H30	1.091708
C13	H29	1.091208
C14	C16	1.385186
C14	H31	1.081297
C15	C16	1.390257
C16	H32	1.082029
C17	H33	1.088978
C17	H34	1.088975
C17	H35	1.091783
C18	H37	1.090973
C18	H38	1.089655
C18	H36	1.089817
C19	H39	1.088916
C19	H40	1.088514
C19	H41	1.088165

Total SCF energy

	Value	Units
Total Energy	-1528.82717117	Eh
Nuclear Repulsion	1843.70302749	Eh
Electronic Energy	-3372.53019866	Eh
One Electron Energy	-5762.78783036	Eh
Two Electron Energy	2390.25763170	Eh
Potential Energy	-3052.59674788	Eh
Kinetic Energy	1523.76957671	Eh
Virial Ratio	2.00331913
Dispersion correction	-0.021046046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64302	-11.10264	0.54039
y	5.17646	-4.97392	0.20254
z	-11.89387	10.45614	-1.43773
μ [Debye]			3.93783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82717117	Eh
Final Single Point Energy	-1528.84821722
Nuclear Repulsion	1843.70302749	Eh
Dispersion correction	-0.021046046	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License