Cadusafos_CONF792_gas

Title:	Cadusafos_CONF792_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387090
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_CONF792_gas
S	1.586402	-0.140842	-0.661698
S	-1.640186	-0.506193	-1.007191
P	-0.218793	0.544280	0.093133
O	-0.312916	2.025257	-0.524585
O	-0.371632	0.465701	1.564214
C	2.750151	0.662289	0.531623
C	-1.950651	-1.933509	0.124349
C	4.012024	1.018225	-0.250855
C	-3.355315	-2.438857	-0.200631
C	2.989646	-0.254577	1.717187
C	-0.872701	-2.990312	-0.029500
C	5.050280	1.743891	0.595725
C	-3.812004	-3.552472	0.733629
C	-1.086903	3.039540	0.132444
C	-2.578121	2.853988	-0.040989
H	2.279765	1.588591	0.870847
H	-1.940183	-1.529415	1.138373
H	3.731787	1.645606	-1.099351
H	4.451376	0.108462	-0.671007
H	-4.055361	-1.603267	-0.132926
H	-3.388631	-2.789237	-1.236499
H	2.052360	-0.495650	2.213789
H	3.639510	0.224489	2.451384
H	3.464178	-1.184872	1.401679
H	-0.862223	-3.394665	-1.042333
H	-1.041030	-3.814149	0.665568
H	0.116366	-2.585748	0.180012
H	4.624136	2.625358	1.078232
H	5.881426	2.079714	-0.024011
H	5.464825	1.106091	1.375856
H	-4.851051	-3.814078	0.535006
H	-3.744058	-3.246510	1.778756
H	-3.221538	-4.460254	0.613421
H	-0.761519	3.974092	-0.324131
H	-0.825562	3.075320	1.191984
H	-2.850236	2.768872	-1.092441
H	-2.939235	1.967351	0.478119
H	-3.098068	3.718181	0.374058

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	1.850229
S1	P3	2.073136
S2	C7	1.847702
S2	P3	2.081962
P3	O5	1.481085
P3	O4	1.607398
O4	C14	1.435100
C6	C8	1.526855
C6	H16	1.092873
C6	C10	1.517749
C7	H17	1.091625
C7	C11	1.517392
C7	C9	1.527766
C8	C12	1.523570
C8	H18	1.091827
C8	H19	1.094179
C9	H21	1.094029
C9	C13	1.523662
C9	H20	1.092181
C10	H24	1.090951
C10	H23	1.091271
C10	H22	1.087766
C11	H25	1.090615
C11	H26	1.090945
C11	H27	1.088954
C12	H28	1.091511
C12	H30	1.089606
C12	H29	1.089795
C13	H31	1.089728
C13	H33	1.089572
C13	H32	1.091109
C14	H34	1.089827
C14	H35	1.091881
C14	C15	1.512693
C15	H36	1.089423
C15	H38	1.090614
C15	H37	1.089037

Total SCF energy

	Value	Units
Total Energy	-1683.30680527	Eh
Nuclear Repulsion	1548.50190943	Eh
Electronic Energy	-3231.80871470	Eh
One Electron Energy	-5394.43974500	Eh
Two Electron Energy	2162.63103030	Eh
Potential Energy	-3361.87388753	Eh
Kinetic Energy	1678.56708226	Eh
Virial Ratio	2.00282367
Dispersion correction	-0.016938812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.45288	-2.43885	0.01403
y	-4.95475	5.13812	0.18337
z	8.77249	-8.71718	0.05531
μ [Debye]			0.48814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30680527	Eh
Final Single Point Energy	-1683.32374408
Nuclear Repulsion	1548.50190943	Eh
Dispersion correction	-0.016938812	Eh

Report data

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