Disulfoton_CONF32_gas

Title:	Disulfoton_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384780
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_CONF32_gas
S	-0.055197	-0.719481	-2.048832
S	-3.750618	-1.568192	0.260289
S	0.048298	1.318304	0.683389
P	0.983719	0.033009	-0.410016
O	1.486675	-1.285546	0.340502
O	2.335829	0.532955	-1.112717
C	-1.771291	-0.641043	-1.426699
C	-2.074454	-1.721524	-0.406557
C	1.955304	-1.253891	1.695742
C	2.361535	1.782359	-1.819222
C	-3.516463	-0.218110	1.456170
C	3.280698	-0.541755	1.848075
C	2.997829	2.867173	-0.980908
C	-2.726104	-0.615393	2.688719
H	-2.400698	-0.753004	-2.309595
H	-1.934593	0.357906	-1.023576
H	-1.352649	-1.706212	0.410215
H	-2.006301	-2.708182	-0.865653
H	1.194701	-0.793280	2.331295
H	2.042902	-2.302140	1.978461
H	2.935116	1.598516	-2.727891
H	1.352335	2.073706	-2.124079
H	-3.053350	0.636652	0.960581
H	-4.528086	0.086346	1.729073
H	3.646859	-0.677745	2.865978
H	4.027696	-0.941221	1.163411
H	3.186376	0.529191	1.671892
H	2.403621	3.075257	-0.092353
H	4.005401	2.589261	-0.672554
H	3.066951	3.785944	-1.564113
H	-3.185942	-1.461779	3.196961
H	-1.699635	-0.880919	2.437725
H	-2.673136	0.220148	3.388365

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	2.081179
S1	C7	1.827069
S2	C8	1.810447
S2	C11	1.818703
S3	P4	1.929386
P4	O6	1.603726
P4	O5	1.598383
O5	C9	1.434326
O6	C10	1.435556
C7	H16	1.089530
C7	H15	1.090043
C7	C8	1.516587
C8	H18	1.090371
C8	H17	1.090116
C9	C12	1.512287
C9	H20	1.089233
C9	H19	1.092981
C10	H21	1.090171
C10	H22	1.093758
C10	C13	1.511444
C11	C14	1.517128
C11	H24	1.091124
C11	H23	1.091192
C12	H25	1.090272
C12	H27	1.089432
C12	H26	1.089194
C13	H30	1.090434
C13	H29	1.089733
C13	H28	1.088996
C14	H33	1.091072
C14	H32	1.089560
C14	H31	1.089096

Total SCF energy

	Value	Units
Total Energy	-2002.86689038	Eh
Nuclear Repulsion	1559.64124150	Eh
Electronic Energy	-3562.50813188	Eh
One Electron Energy	-5862.19388121	Eh
Two Electron Energy	2299.68574932	Eh
Potential Energy	-4000.76269310	Eh
Kinetic Energy	1997.89580273	Eh
Virial Ratio	2.00248816
Dispersion correction	-0.016646073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09052	-4.24270	0.84782
y	5.21966	-4.92162	0.29804
z	11.27249	-11.14963	0.12286
μ [Debye]			2.30552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86689038	Eh
Final Single Point Energy	-2002.88353645
Nuclear Repulsion	1559.6412415	Eh
Dispersion correction	-0.016646073	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License