Disulfoton_CONF61_gas

Title:	Disulfoton_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384741
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_CONF61_gas
S	0.335960	-1.716999	-0.934436
S	-3.920426	-0.598907	-0.340599
S	0.313531	0.647551	1.528912
P	1.088782	0.050014	-0.132335
O	2.662236	-0.262076	-0.119551
O	0.993835	1.079726	-1.351160
C	-1.379435	-1.673108	-0.306693
C	-2.242599	-0.650350	-1.020194
C	3.240808	-1.086914	0.897540
C	1.018009	2.499241	-1.147114
C	-3.646932	0.395576	1.157095
C	4.737964	-0.896980	0.865041
C	2.365926	3.008718	-0.689114
C	-3.425260	1.870467	0.881790
H	-1.338476	-1.494006	0.767094
H	-1.763981	-2.680891	-0.463774
H	-2.336958	-0.901522	-2.077078
H	-1.798005	0.344055	-0.971384
H	2.833798	-0.808918	1.873497
H	2.972713	-2.129912	0.708163
H	0.751588	2.919502	-2.116184
H	0.239655	2.776134	-0.431550
H	-4.546085	0.246629	1.756927
H	-2.815256	-0.020519	1.727779
H	5.155238	-1.169494	-0.103733
H	5.008514	0.136514	1.079011
H	5.202043	-1.529750	1.621439
H	2.601586	2.668071	0.318572
H	3.162088	2.689756	-1.360465
H	2.351893	4.099019	-0.673510
H	-2.519684	2.036760	0.299045
H	-4.265433	2.301307	0.339022
H	-3.304218	2.415881	1.819098

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	2.081452
S1	C7	1.827175
S2	C8	1.810966
S2	C11	1.818484
S3	P4	1.928161
P4	O5	1.604157
P4	O6	1.598392
O5	C9	1.431635
O6	C10	1.434309
C7	H15	1.089391
C7	C8	1.516631
C7	H16	1.090035
C8	H18	1.090361
C8	H17	1.090410
C9	C12	1.509506
C9	H19	1.093358
C9	H20	1.093427
C10	C13	1.512022
C10	H21	1.089356
C10	H22	1.092949
C11	C14	1.516652
C11	H24	1.091100
C11	H23	1.091082
C12	H26	1.089537
C12	H27	1.089911
C12	H25	1.089451
C13	H28	1.089499
C13	H30	1.090503
C13	H29	1.089184
C14	H33	1.091180
C14	H31	1.089639
C14	H32	1.089087

Total SCF energy

	Value	Units
Total Energy	-2002.86793112	Eh
Nuclear Repulsion	1548.32481053	Eh
Electronic Energy	-3551.19274165	Eh
One Electron Energy	-5839.55204139	Eh
Two Electron Energy	2288.35929974	Eh
Potential Energy	-4000.76307406	Eh
Kinetic Energy	1997.89514295	Eh
Virial Ratio	2.00248901
Dispersion correction	-0.015977001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35881	-3.52204	0.83677
y	10.27007	-9.97078	0.29929
z	4.41904	-4.34935	0.06970
μ [Debye]			2.26579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86793112	Eh
Final Single Point Energy	-2002.88390812
Nuclear Repulsion	1548.32481053	Eh
Dispersion correction	-0.015977001	Eh

Report data

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