Disulfoton_CONF1396_gas

Title:	Disulfoton_CONF1396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384810
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_CONF1396_gas
S	0.127802	-0.198817	-1.381321
S	-3.327233	-0.722129	1.366326
S	0.953414	1.292913	1.554994
P	1.615494	0.492780	-0.062915
O	2.652866	-0.711724	0.082727
O	2.534420	1.391878	-1.014828
C	-1.421442	0.112219	-0.464014
C	-1.739980	-0.982225	0.536384
C	2.546372	-1.708256	1.102425
C	2.045039	2.643221	-1.503123
C	-4.481748	-1.295640	0.088038
C	1.795390	-2.929753	0.620215
C	3.122093	3.269734	-2.354723
C	-5.900444	-1.203810	0.623263
H	-2.183500	0.176202	-1.241807
H	-1.358349	1.080895	0.029009
H	-0.986741	-0.983617	1.325297
H	-1.728956	-1.966741	0.063630
H	3.573082	-1.966580	1.361376
H	2.079476	-1.282441	1.994487
H	1.136467	2.476702	-2.089863
H	1.785719	3.288678	-0.659866
H	-4.381897	-0.687583	-0.812704
H	-4.240014	-2.326800	-0.177226
H	0.752620	-2.707516	0.399689
H	2.249217	-3.345473	-0.278516
H	1.817933	-3.697027	1.394677
H	3.380819	2.633340	-3.200006
H	2.767063	4.222597	-2.747129
H	4.025171	3.459488	-1.776318
H	-6.160764	-0.177895	0.881796
H	-6.611330	-1.549809	-0.126932
H	-6.027626	-1.818330	1.513934

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	1.827116
S1	P4	2.104692
S2	C8	1.809924
S2	C11	1.815445
S3	P4	1.922548
P4	O6	1.599669
P4	O5	1.596303
O5	C9	1.429756
O6	C10	1.429610
C7	C8	1.516598
C7	H16	1.088754
C7	H15	1.090774
C8	H17	1.090759
C8	H18	1.092195
C9	H20	1.093199
C9	H19	1.089918
C9	C12	1.512797
C10	H21	1.094301
C10	H22	1.093135
C10	C13	1.509234
C11	H24	1.091829
C11	C14	1.519078
C11	H23	1.091348
C12	H26	1.089266
C12	H27	1.090417
C12	H25	1.088756
C13	H28	1.089238
C13	H29	1.089943
C13	H30	1.089086
C14	H33	1.089543
C14	H32	1.089893
C14	H31	1.089545

Total SCF energy

	Value	Units
Total Energy	-2002.86482410	Eh
Nuclear Repulsion	1503.87371597	Eh
Electronic Energy	-3506.73854007	Eh
One Electron Energy	-5750.60174301	Eh
Two Electron Energy	2243.86320294	Eh
Potential Energy	-4000.75275958	Eh
Kinetic Energy	1997.88793548	Eh
Virial Ratio	2.00249107
Dispersion correction	-0.014176666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93385	10.60318	-0.33067
y	-5.76670	5.28289	-0.48382
z	-4.63628	3.72009	-0.91619
μ [Debye]			2.76440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8648241	Eh
Final Single Point Energy	-2002.87900077
Nuclear Repulsion	1503.87371597	Eh
Dispersion correction	-0.014176666	Eh

Report data

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