Disulfoton_CONF103_gas

Title:	Disulfoton_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384821
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_CONF103_gas
S	0.386088	-1.667155	-0.876834
S	-3.786110	-0.136895	-0.656778
S	0.536612	0.570654	1.695224
P	1.255533	0.006108	-0.001707
O	2.812319	-0.377920	-0.017121
O	1.181354	1.081772	-1.185457
C	-1.354692	-1.434323	-0.370084
C	-2.056078	-0.341317	-1.151043
C	3.487373	-0.910244	1.128688
C	1.672569	2.416144	-0.996699
C	-3.590940	0.663759	0.970712
C	3.117038	-2.347813	1.415868
C	1.060878	3.299917	-2.056351
C	-3.848390	-0.268085	2.141472
H	-1.365105	-1.238841	0.701229
H	-1.832306	-2.398973	-0.540644
H	-2.066489	-0.581164	-2.214954
H	-1.538121	0.612676	-1.045197
H	4.547408	-0.823044	0.890638
H	3.281777	-0.279641	1.996884
H	1.408262	2.770066	0.003612
H	2.762422	2.407355	-1.076041
H	-2.585709	1.087418	1.023457
H	-4.288501	1.501845	0.992319
H	2.079566	-2.439871	1.735548
H	3.265854	-2.982494	0.543090
H	3.747677	-2.727049	2.220941
H	-0.024023	3.336367	-1.962356
H	1.442361	4.315431	-1.949438
H	1.308967	2.951931	-3.058374
H	-4.846632	-0.701155	2.090865
H	-3.132833	-1.088671	2.164272
H	-3.763665	0.273866	3.085246

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	C7	1.827928
S1	P4	2.078844
S2	C11	1.824243
S2	C8	1.810828
S3	P4	1.927468
P4	O6	1.601193
P4	O5	1.603527
O5	C9	1.432461
O6	C10	1.434389
C7	H15	1.089052
C7	H16	1.089842
C7	C8	1.515421
C8	H17	1.090661
C8	H18	1.090681
C9	C12	1.512027
C9	H19	1.089929
C9	H20	1.092563
C10	H22	1.092773
C10	H21	1.093499
C10	C13	1.509332
C11	C14	1.518319
C11	H23	1.092135
C11	H24	1.090617
C12	H25	1.089504
C12	H27	1.090719
C12	H26	1.089361
C13	H30	1.089354
C13	H29	1.090059
C13	H28	1.089575
C14	H33	1.091604
C14	H32	1.088992
C14	H31	1.089311

Total SCF energy

	Value	Units
Total Energy	-2002.86619452	Eh
Nuclear Repulsion	1542.55697880	Eh
Electronic Energy	-3545.42317332	Eh
One Electron Energy	-5828.05682063	Eh
Two Electron Energy	2282.63364731	Eh
Potential Energy	-4000.76444891	Eh
Kinetic Energy	1997.89825439	Eh
Virial Ratio	2.00248658
Dispersion correction	-0.015561994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93935	2.82875	0.88940
y	4.47328	-4.22570	0.24759
z	4.95487	-4.85543	0.09944
μ [Debye]			2.36022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86619452	Eh
Final Single Point Energy	-2002.88175652
Nuclear Repulsion	1542.5569788	Eh
Dispersion correction	-0.015561994	Eh

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