Cadusafos_CONF499_gas

Title:	Cadusafos_CONF499_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387122
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF499_gas
S	1.203076	0.505660	-1.193394
S	-1.037963	-0.413909	1.150066
P	-0.132951	1.221651	0.230482
O	-1.195762	1.835698	-0.806846
O	0.379944	2.128132	1.277517
C	2.391613	-0.384355	-0.096958
C	-1.672801	-1.390816	-0.282365
C	3.363174	0.588966	0.562532
C	-0.863246	-2.677329	-0.407635
C	3.076749	-1.430324	-0.964647
C	-3.161387	-1.620638	-0.075543
C	4.277485	-0.087892	1.577313
C	-1.253443	-3.519114	-1.615578
C	-1.983503	2.976950	-0.433467
C	-3.032447	2.660745	0.609939
H	1.795489	-0.888565	0.670309
H	-1.523291	-0.789111	-1.181165
H	2.796635	1.373893	1.063104
H	3.957644	1.079898	-0.212703
H	0.193043	-2.413073	-0.484154
H	-0.968493	-3.263845	0.509428
H	2.357487	-2.107680	-1.424180
H	3.758731	-2.032219	-0.364172
H	3.658756	-0.964477	-1.761379
H	-3.694036	-0.676711	0.028237
H	-3.352200	-2.214543	0.819600
H	-3.590343	-2.151493	-0.926341
H	4.893319	0.653047	2.086298
H	4.954236	-0.809158	1.118725
H	3.701027	-0.610545	2.342708
H	-1.185496	-2.940586	-2.538417
H	-2.268304	-3.909089	-1.539686
H	-0.587107	-4.375507	-1.716861
H	-2.449443	3.306501	-1.361392
H	-1.327008	3.776411	-0.085184
H	-3.662939	3.537615	0.761132
H	-3.674096	1.837084	0.297604
H	-2.585643	2.404096	1.569363

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	C6	1.845784
S1	P3	2.079672
S2	C7	1.846409
S2	P3	2.083204
P3	O5	1.476838
P3	O4	1.607069
O4	C14	1.436107
C6	C8	1.525192
C6	H16	1.094664
C6	C10	1.521955
C7	C9	1.525184
C7	C11	1.520356
C7	H17	1.091899
C8	H18	1.089793
C8	H19	1.093343
C8	C12	1.524428
C9	H20	1.091528
C9	H21	1.093656
C9	C13	1.523149
C10	H24	1.091113
C10	H22	1.089642
C10	H23	1.089930
C11	H25	1.088799
C11	H27	1.090719
C11	H26	1.091061
C12	H28	1.089637
C12	H29	1.090192
C12	H30	1.091467
C13	H31	1.091303
C13	H32	1.089855
C13	H33	1.089803
C14	H35	1.091524
C14	H34	1.089380
C14	C15	1.512933
C15	H37	1.089809
C15	H38	1.089035
C15	H36	1.090541

Total SCF energy

	Value	Units
Total Energy	-1683.30610970	Eh
Nuclear Repulsion	1585.94494395	Eh
Electronic Energy	-3269.25105365	Eh
One Electron Energy	-5468.99833508	Eh
Two Electron Energy	2199.74728144	Eh
Potential Energy	-3361.87336603	Eh
Kinetic Energy	1678.56725633	Eh
Virial Ratio	2.00282315
Dispersion correction	-0.018911505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99287	-1.51051	-0.51764
y	-15.00191	14.13597	-0.86593
z	-2.18445	1.49882	-0.68564
μ [Debye]			3.10047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3061097	Eh
Final Single Point Energy	-1683.3250212
Nuclear Repulsion	1585.94494395	Eh
Dispersion correction	-0.018911505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License