Disulfoton_CONF137_gas

Title:	Disulfoton_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384812
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF137_gas
S	0.067907	-0.832462	-1.677863
S	-2.045219	-1.737296	0.900824
S	-0.470472	2.052940	0.054354
P	0.670095	0.527922	-0.191957
O	0.975558	-0.239053	1.163021
O	2.161176	0.797557	-0.733711
C	-1.743903	-0.697947	-1.683078
C	-2.442104	-1.766404	-0.858450
C	1.629004	-1.508172	1.265923
C	2.382915	1.671652	-1.847805
C	-2.988601	-0.285609	1.452829
C	3.062021	-1.342123	1.717359
C	2.872644	3.021170	-1.377943
C	-2.519773	0.113643	2.839973
H	-2.032963	-0.790665	-2.732040
H	-2.009436	0.312028	-1.365676
H	-2.162312	-2.758983	-1.213969
H	-3.523318	-1.676273	-0.993512
H	1.048911	-2.078102	1.991271
H	1.573274	-2.049324	0.318145
H	3.124421	1.178999	-2.477376
H	1.470638	1.778435	-2.440817
H	-2.818422	0.542001	0.764339
H	-4.053030	-0.527508	1.450968
H	3.117668	-0.798708	2.660069
H	3.511569	-2.323643	1.870381
H	3.656792	-0.809002	0.977674
H	2.114507	3.523892	-0.779292
H	3.780762	2.927336	-0.783520
H	3.098210	3.650570	-2.239590
H	-2.634764	-0.700147	3.556451
H	-1.473069	0.413150	2.817780
H	-3.103671	0.959841	3.201867

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	P4	2.102663
S1	C7	1.816804
S2	C8	1.803721
S2	C11	1.817161
S3	P4	1.920219
P4	O6	1.609199
P4	O5	1.586671
O5	C9	1.431169
O6	C10	1.433323
C7	H15	1.092004
C7	C8	1.519571
C7	H16	1.091468
C8	H18	1.093338
C8	H17	1.090821
C9	C12	1.511590
C9	H20	1.092810
C9	H19	1.089705
C10	C13	1.510564
C10	H22	1.093305
C10	H21	1.090366
C11	H24	1.091571
C11	C14	1.517686
C11	H23	1.089916
C12	H25	1.089541
C12	H26	1.090363
C12	H27	1.088625
C13	H29	1.089414
C13	H28	1.088983
C13	H30	1.090624
C14	H32	1.088938
C14	H33	1.089934
C14	H31	1.090329

Total SCF energy

	Value	Units
Total Energy	-2002.86345981	Eh
Nuclear Repulsion	1600.22678048	Eh
Electronic Energy	-3603.09024029	Eh
One Electron Energy	-5943.93887200	Eh
Two Electron Energy	2340.84863171	Eh
Potential Energy	-4000.76875635	Eh
Kinetic Energy	1997.90529654	Eh
Virial Ratio	2.00248168
Dispersion correction	-0.016601284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14891	-1.97289	0.17602
y	0.27979	-0.79751	-0.51772
z	4.46811	-5.15196	-0.68386
μ [Debye]			2.22560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86345981	Eh
Final Single Point Energy	-2002.88006109
Nuclear Repulsion	1600.22678048	Eh
Dispersion correction	-0.016601284	Eh

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