Fenamiphos_CONF20_gas

Title:	Fenamiphos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383728
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_gas
S	-4.940660	0.415768	-0.376137
P	1.953418	0.398518	0.710113
O	0.747373	-0.682155	0.814063
O	1.740950	0.849846	-0.813763
O	1.962427	1.469699	1.720698
N	3.307327	-0.535194	0.735112
C	3.568822	-1.679834	-0.130062
C	3.202516	-2.997357	0.542987
C	5.024822	-1.660852	-0.574950
C	-0.562092	-0.350813	0.559864
C	-2.602752	-0.919804	-0.601592
C	-1.265574	-1.154193	-0.323266
C	2.186685	2.128528	-1.268956
C	-1.190260	0.712794	1.181525
C	-3.241333	0.164041	0.020784
C	-2.526105	0.963775	0.902744
C	-3.344203	-1.807416	-1.554516
C	3.679747	2.172012	-1.513071
C	-5.365883	1.902915	0.540711
H	2.943531	-1.556473	-1.017216
H	3.813542	-0.520535	1.608378
H	3.368629	-3.838873	-0.130744
H	3.815204	-3.163798	1.431880
H	2.157252	-3.006186	0.846652
H	5.234989	-2.484124	-1.258200
H	5.697054	-1.765782	0.279832
H	5.267160	-0.726231	-1.079644
H	-0.756983	-1.982037	-0.801866
H	1.642778	2.308170	-2.196358
H	1.891870	2.900944	-0.555671
H	-0.654806	1.339483	1.881625
H	-2.998240	1.799980	1.398513
H	-4.196069	-2.290753	-1.071124
H	-3.737119	-1.243733	-2.403465
H	-2.697771	-2.591045	-1.946111
H	4.243825	2.051686	-0.588799
H	3.990659	1.394226	-2.210839
H	3.951068	3.136296	-1.944328
H	-5.283361	1.760386	1.617135
H	-6.406997	2.113463	0.303378
H	-4.764808	2.757084	0.232115

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	1.798063
S1	C15	1.763129
P2	O4	1.603446
P2	N6	1.644844
P2	O5	1.472682
P2	O3	1.622715
O3	C10	1.374447
O4	C13	1.428604
N6	H21	1.009486
N6	C7	1.458460
C7	C8	1.524153
C7	C9	1.522571
C7	H20	1.092359
C8	H23	1.092346
C8	H24	1.088516
C8	H22	1.090714
C9	H27	1.089477
C9	H25	1.090311
C9	H26	1.092501
C10	C12	1.385722
C10	C14	1.382866
C11	C15	1.403516
C11	C12	1.385803
C11	C17	1.498556
C12	H28	1.083074
C13	C18	1.513512
C13	H30	1.091933
C13	H29	1.090037
C14	C16	1.387513
C14	H31	1.081476
C15	C16	1.388877
C16	H32	1.080711
C17	H35	1.088713
C17	H34	1.092170
C17	H33	1.092226
C18	H36	1.089468
C18	H38	1.090615
C18	H37	1.090182
C19	H41	1.089095
C19	H40	1.088382
C19	H39	1.088950

Total SCF energy

	Value	Units
Total Energy	-1528.83153225	Eh
Nuclear Repulsion	1821.27633531	Eh
Electronic Energy	-3350.10786756	Eh
One Electron Energy	-5718.07714014	Eh
Two Electron Energy	2367.96927258	Eh
Potential Energy	-3052.59319195	Eh
Kinetic Energy	1523.76165970	Eh
Virial Ratio	2.00332721
Dispersion correction	-0.019067321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52293	-13.06255	0.46038
y	-4.40896	4.18550	-0.22346
z	-8.60609	7.81489	-0.79120
μ [Debye]			2.39506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83153225	Eh
Final Single Point Energy	-1528.85059957
Nuclear Repulsion	1821.27633531	Eh
Dispersion correction	-0.019067321	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License