Disulfoton_CONF39_gas

Title:	Disulfoton_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384768
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_CONF39_gas
S	0.254621	-0.667175	-1.650911
S	-3.584110	-1.687067	0.344967
S	-0.341638	1.853033	0.553341
P	0.906795	0.537920	-0.061523
O	1.392632	-0.434326	1.105464
O	2.307716	1.057010	-0.651039
C	-1.527870	-0.779048	-1.258124
C	-1.817077	-1.648290	-0.049148
C	2.334776	-1.498755	0.923367
C	2.351801	2.101300	-1.629908
C	-3.774857	-0.099671	1.211744
C	3.696885	-1.112122	1.450711
C	3.760011	2.639977	-1.685780
C	-3.148638	-0.069790	2.593150
H	-1.992455	-1.193641	-2.152674
H	-1.898645	0.236859	-1.125564
H	-1.258678	-1.312014	0.824618
H	-1.515831	-2.678700	-0.241179
H	1.932653	-2.347569	1.477251
H	2.387655	-1.797420	-0.126880
H	2.045053	1.697988	-2.598370
H	1.645283	2.888306	-1.355389
H	-3.381826	0.708143	0.592499
H	-4.854073	0.049156	1.273830
H	4.370626	-1.966371	1.376963
H	4.128503	-0.290886	0.881921
H	3.644030	-0.817165	2.498025
H	4.056111	3.068515	-0.729306
H	4.476031	1.864342	-1.954816
H	3.819291	3.425639	-2.438751
H	-3.541474	-0.867396	3.221854
H	-2.064924	-0.168018	2.545731
H	-3.356473	0.884709	3.079184

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	2.098509
S1	C7	1.828680
S2	C8	1.810866
S2	C11	1.818657
S3	P4	1.914723
P4	O6	1.606102
P4	O5	1.594728
O5	C9	1.433110
O6	C10	1.432016
C7	C8	1.516854
C7	H15	1.089929
C7	H16	1.089547
C8	H17	1.090118
C8	H18	1.090582
C9	H20	1.093168
C9	H19	1.090402
C9	C12	1.510933
C10	C13	1.508758
C10	H22	1.092660
C10	H21	1.093011
C11	H24	1.091197
C11	C14	1.517012
C11	H23	1.091101
C12	H25	1.090462
C12	H27	1.089339
C12	H26	1.088230
C13	H28	1.089111
C13	H30	1.089837
C13	H29	1.089346
C14	H32	1.089189
C14	H33	1.091097
C14	H31	1.088928

Total SCF energy

	Value	Units
Total Energy	-2002.86716931	Eh
Nuclear Repulsion	1543.38729616	Eh
Electronic Energy	-3546.25446547	Eh
One Electron Energy	-5829.66340350	Eh
Two Electron Energy	2283.40893803	Eh
Potential Energy	-4000.76204603	Eh
Kinetic Energy	1997.89487672	Eh
Virial Ratio	2.00248877
Dispersion correction	-0.015802951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.40679	-6.23637	1.17041
y	0.45154	-0.65209	-0.20055
z	4.51188	-4.98957	-0.47769
μ [Debye]			3.25338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86716931	Eh
Final Single Point Energy	-2002.88297226
Nuclear Repulsion	1543.38729616	Eh
Dispersion correction	-0.015802951	Eh

Report data

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