Disulfoton_CONF370_gas

Title:	Disulfoton_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384771
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_CONF370_gas
S	0.210623	-1.215276	-1.396968
S	-3.814811	-1.442550	0.446862
S	-0.232765	1.687044	0.385240
P	0.984837	0.349284	-0.255279
O	1.755632	-0.330229	0.976842
O	2.107151	0.820490	-1.302202
C	-1.173816	-1.701151	-0.290916
C	-2.471841	-1.030403	-0.698125
C	2.709878	-1.391193	0.860988
C	2.441378	2.203752	-1.489303
C	-3.492933	-0.241647	1.774862
C	4.128231	-0.873097	0.780922
C	3.291009	2.752346	-0.365286
C	-3.940220	1.168299	1.440470
H	-0.907458	-1.467257	0.739820
H	-1.254460	-2.785150	-0.362715
H	-2.782018	-1.371155	-1.686507
H	-2.345687	0.050721	-0.754021
H	2.575632	-1.996295	1.757998
H	2.474234	-2.025073	0.001911
H	2.976486	2.235664	-2.437604
H	1.524628	2.787195	-1.596590
H	-4.032908	-0.624962	2.642054
H	-2.432065	-0.258148	2.032159
H	4.354453	-0.210630	1.615824
H	4.823018	-1.712396	0.821951
H	4.308984	-0.336523	-0.148450
H	3.564398	3.784024	-0.589097
H	2.747607	2.752572	0.579255
H	4.211330	2.182661	-0.239782
H	-3.395827	1.567332	0.585476
H	-5.004515	1.199475	1.211847
H	-3.749340	1.835638	2.282448

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	2.085835
S1	C7	1.837416
S2	C8	1.812299
S2	C11	1.819164
S3	P4	1.918964
P4	O6	1.605513
P4	O5	1.604364
O5	C9	1.431661
O6	C10	1.435315
C7	H15	1.089986
C7	H16	1.089363
C7	C8	1.516770
C8	H17	1.090514
C8	H18	1.089894
C9	H19	1.090320
C9	C12	1.512137
C9	H20	1.093318
C10	H21	1.089327
C10	H22	1.091946
C10	C13	1.512033
C11	H24	1.091749
C11	C14	1.516519
C11	H23	1.091112
C12	H27	1.088263
C12	H26	1.090337
C12	H25	1.089541
C13	H28	1.090501
C13	H30	1.089625
C13	H29	1.089699
C14	H32	1.089020
C14	H33	1.091194
C14	H31	1.089314

Total SCF energy

	Value	Units
Total Energy	-2002.86350932	Eh
Nuclear Repulsion	1542.49596609	Eh
Electronic Energy	-3545.35947541	Eh
One Electron Energy	-5827.97190125	Eh
Two Electron Energy	2282.61242584	Eh
Potential Energy	-4000.75123272	Eh
Kinetic Energy	1997.88772340	Eh
Virial Ratio	2.00249052
Dispersion correction	-0.016231873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78340	-5.35676	1.42664
y	4.74786	-4.91627	-0.16841
z	6.32900	-6.34556	-0.01655
μ [Debye]			3.65165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86350932	Eh
Final Single Point Energy	-2002.87974119
Nuclear Repulsion	1542.49596609	Eh
Dispersion correction	-0.016231873	Eh

Report data

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