Disulfoton_CONF50_gas

Title:	Disulfoton_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384756
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_CONF50_gas
S	0.054098	-0.049193	-1.975852
S	-3.352241	-1.824542	0.261690
S	0.498367	1.602996	0.985439
P	1.259242	0.449404	-0.360630
O	1.764869	-0.982171	0.144612
O	2.564421	1.013142	-1.101776
C	-1.566687	-0.243351	-1.151660
C	-1.659046	-1.503043	-0.310108
C	2.460413	-1.118706	1.393043
C	2.797930	2.416305	-1.279062
C	-3.317858	-1.151875	1.947808
C	1.547906	-1.712385	2.440891
C	1.870137	3.050601	-2.290596
C	-3.199314	0.357596	2.040002
H	-2.282224	-0.277491	-1.973559
H	-1.772109	0.654341	-0.569623
H	-0.998493	-1.447371	0.556029
H	-1.344371	-2.367323	-0.895570
H	3.310486	-1.771013	1.191945
H	2.852573	-0.156207	1.730552
H	2.714473	2.921414	-0.314019
H	3.834218	2.483263	-1.608307
H	-4.258039	-1.489394	2.387983
H	-2.518783	-1.644388	2.505913
H	0.728823	-1.031779	2.671416
H	1.134116	-2.665110	2.110640
H	2.106697	-1.890111	3.360137
H	1.903199	2.532112	-3.248093
H	0.839101	3.061385	-1.939226
H	2.174722	4.084549	-2.455508
H	-2.231693	0.710342	1.683302
H	-3.979103	0.847766	1.458338
H	-3.296654	0.681458	3.077913

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	1.828643
S1	P4	2.076033
S2	C8	1.815826
S2	C11	1.815670
S3	P4	1.929147
P4	O6	1.603306
P4	O5	1.600105
O5	C9	1.435619
O6	C10	1.433465
C7	H16	1.089411
C7	C8	1.517750
C7	H15	1.090265
C8	H17	1.090698
C8	H18	1.090305
C9	H20	1.092752
C9	H19	1.090215
C9	C12	1.510996
C10	H22	1.089394
C10	H21	1.092432
C10	C13	1.512062
C11	H24	1.092049
C11	H23	1.091610
C11	C14	1.516923
C12	H25	1.089616
C12	H27	1.090343
C12	H26	1.089942
C13	H29	1.089317
C13	H28	1.089369
C13	H30	1.090420
C14	H32	1.089344
C14	H31	1.089933
C14	H33	1.091614

Total SCF energy

	Value	Units
Total Energy	-2002.86523768	Eh
Nuclear Repulsion	1556.00805263	Eh
Electronic Energy	-3558.87329031	Eh
One Electron Energy	-5854.95671814	Eh
Two Electron Energy	2296.08342783	Eh
Potential Energy	-4000.76617767	Eh
Kinetic Energy	1997.90093999	Eh
Virial Ratio	2.00248476
Dispersion correction	-0.016600905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27938	3.00455	0.72517
y	2.01949	-1.85880	0.16069
z	9.85908	-9.55032	0.30876
μ [Debye]			2.04456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86523768	Eh
Final Single Point Energy	-2002.88183858
Nuclear Repulsion	1556.00805263	Eh
Dispersion correction	-0.016600905	Eh

Report data

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