Disulfoton_CONF673_gas

Title:	Disulfoton_CONF673_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384737
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_CONF673_gas
S	0.160647	-0.781345	-1.773359
S	-3.818381	-0.776565	0.213433
S	0.319550	1.454244	0.813458
P	1.275398	0.260811	-0.365582
O	2.104152	-0.901056	0.348612
O	2.386858	0.933548	-1.301101
C	-1.267783	-1.280061	-0.735854
C	-2.422772	-0.305496	-0.843096
C	2.711408	-0.721487	1.638450
C	2.095022	2.140203	-2.024245
C	-3.182073	-0.335561	1.864278
C	1.878723	-1.388516	2.707977
C	2.793918	3.319323	-1.390657
C	-2.659679	-1.516480	2.664537
H	-0.925938	-1.381801	0.292483
H	-1.558562	-2.272506	-1.078554
H	-2.808784	-0.284959	-1.863413
H	-2.098663	0.705368	-0.595104
H	3.700290	-1.174670	1.564180
H	2.844034	0.339694	1.861214
H	2.443174	1.973777	-3.044551
H	1.016159	2.313639	-2.069045
H	-2.410857	0.426706	1.739167
H	-4.010015	0.138610	2.392957
H	0.906775	-0.904142	2.801386
H	1.726015	-2.445257	2.488285
H	2.385191	-1.315282	3.670757
H	3.871601	3.163065	-1.345564
H	2.609480	4.216187	-1.983012
H	2.422146	3.496667	-0.382098
H	-1.799666	-1.983060	2.185372
H	-2.349396	-1.193284	3.660106
H	-3.423887	-2.283611	2.784195

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	1.834543
S1	P4	2.076197
S2	C8	1.812701
S2	C11	1.823365
S3	P4	1.930819
P4	O6	1.600973
P4	O5	1.595883
O5	C9	1.436902
O6	C10	1.436705
C7	H15	1.088433
C7	H16	1.089469
C7	C8	1.515017
C8	H18	1.090134
C8	H17	1.091088
C9	H20	1.092391
C9	H19	1.090311
C9	C12	1.510689
C10	H21	1.090840
C10	H22	1.093633
C10	C13	1.510038
C11	H23	1.091548
C11	H24	1.090792
C11	C14	1.519171
C12	H25	1.089966
C12	H27	1.090329
C12	H26	1.090085
C13	H29	1.090535
C13	H28	1.089886
C13	H30	1.089429
C14	H31	1.089458
C14	H32	1.091737
C14	H33	1.089414

Total SCF energy

	Value	Units
Total Energy	-2002.86385878	Eh
Nuclear Repulsion	1545.92179584	Eh
Electronic Energy	-3548.78565462	Eh
One Electron Energy	-5834.70990059	Eh
Two Electron Energy	2285.92424598	Eh
Potential Energy	-4000.75507347	Eh
Kinetic Energy	1997.89121469	Eh
Virial Ratio	2.00248895
Dispersion correction	-0.016035635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02103	-0.18237	0.83866
y	0.85619	-0.77962	0.07657
z	12.03189	-11.82965	0.20224
μ [Debye]			2.20143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86385878	Eh
Final Single Point Energy	-2002.87989441
Nuclear Repulsion	1545.92179584	Eh
Dispersion correction	-0.016035635	Eh

Report data

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