Cadusafos_CONF646_gas

Title:	Cadusafos_CONF646_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387111
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_CONF646_gas
S	1.403024	1.188824	-0.764034
S	-0.680500	-1.340713	-0.994393
P	-0.341632	0.414808	0.068047
O	-1.447805	1.425552	-0.512980
O	-0.329997	0.244756	1.539417
C	2.676931	0.384117	0.304341
C	-1.711771	-2.278035	0.214236
C	3.894740	1.307115	0.285457
C	-3.120037	-1.704331	0.313457
C	2.977180	-1.025125	-0.172009
C	-1.678667	-3.728452	-0.245999
C	5.004234	0.838793	1.218746
C	-3.974672	-2.409141	1.360155
C	-1.925399	2.519562	0.283658
C	-0.913753	3.633345	0.439780
H	2.260877	0.362189	1.313544
H	-1.209744	-2.189385	1.179541
H	3.580883	2.312242	0.575364
H	4.279656	1.384224	-0.735867
H	-3.058625	-0.646023	0.570559
H	-3.599560	-1.754505	-0.667688
H	3.695112	-1.508404	0.492322
H	3.395596	-1.016567	-1.179239
H	2.080693	-1.642083	-0.188629
H	-2.196252	-4.364446	0.472024
H	-0.656605	-4.096083	-0.330947
H	-2.166146	-3.852367	-1.214140
H	5.812613	1.568860	1.246161
H	5.436797	-0.109858	0.902512
H	4.638021	0.715387	2.239149
H	-4.933730	-1.904338	1.474202
H	-3.486120	-2.405777	2.336043
H	-4.186336	-3.445153	1.095590
H	-2.242659	2.151270	1.261564
H	-2.810105	2.876611	-0.242213
H	-0.058320	3.323849	1.038440
H	-0.547500	3.979102	-0.526271
H	-1.386074	4.477218	0.944425

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	1.847111
S1	P3	2.082135
S2	C7	1.844689
S2	P3	2.079775
P3	O5	1.481210
P3	O4	1.607114
O4	C14	1.435126
C6	H16	1.091821
C6	C10	1.517571
C6	C8	1.528182
C7	C11	1.522045
C7	H17	1.091652
C7	C9	1.523875
C8	H18	1.092169
C8	H19	1.094170
C8	C12	1.523591
C9	H21	1.093209
C9	H20	1.090820
C9	C13	1.524052
C10	H23	1.090714
C10	H24	1.088394
C10	H22	1.091018
C11	H26	1.089486
C11	H27	1.091003
C11	H25	1.089926
C12	H30	1.091129
C12	H28	1.089599
C12	H29	1.089520
C13	H33	1.090008
C13	H32	1.091353
C13	H31	1.089782
C14	H35	1.089371
C14	H34	1.092059
C14	C15	1.512718
C15	H38	1.090814
C15	H37	1.089469
C15	H36	1.089012

Total SCF energy

	Value	Units
Total Energy	-1683.30651608	Eh
Nuclear Repulsion	1556.89008691	Eh
Electronic Energy	-3240.19660299	Eh
One Electron Energy	-5411.21096477	Eh
Two Electron Energy	2171.01436178	Eh
Potential Energy	-3361.87576260	Eh
Kinetic Energy	1678.56924652	Eh
Virial Ratio	2.00282221
Dispersion correction	-0.017216747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61782	-2.65564	-0.03782
y	-5.71440	5.71335	-0.00105
z	9.60714	-9.44578	0.16137
μ [Debye]			0.42128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30651608	Eh
Final Single Point Energy	-1683.32373282
Nuclear Repulsion	1556.89008691	Eh
Dispersion correction	-0.017216747	Eh

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