Fenthion_CONF24_gas

Title:	Fenthion_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383472
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF24_gas
S	-4.453654	-0.239575	0.260729
S	2.508130	-1.937635	-0.760662
P	2.449510	-0.120584	-0.195367
O	1.269980	0.824468	-0.767515
O	2.263963	0.137968	1.379551
O	3.726471	0.727595	-0.629481
C	-2.065651	0.925529	0.738069
C	-0.057156	0.527080	-0.535648
C	-2.747158	0.019899	-0.090445
C	-0.720078	1.161479	0.501950
C	-0.721729	-0.367343	-1.350181
C	-2.067256	-0.613760	-1.123952
C	-2.770969	1.624196	1.861126
C	-4.958140	-1.435636	-0.982913
C	2.720860	-0.792350	2.352719
C	3.847701	2.122635	-0.371722
H	-0.180129	1.856153	1.132921
H	-0.198782	-0.868990	-2.152530
H	-2.572639	-1.316181	-1.770866
H	-3.189611	0.911993	2.575511
H	-2.091948	2.278987	2.404540
H	-3.600322	2.234016	1.496314
H	-4.420197	-2.377693	-0.886667
H	-4.847601	-1.046101	-1.993831
H	-6.014727	-1.625863	-0.804369
H	3.805927	-0.753174	2.456908
H	2.427030	-1.809861	2.095697
H	2.261809	-0.509596	3.296818
H	3.207356	2.701798	-1.036649
H	4.885857	2.384680	-0.561648
H	3.606921	2.370666	0.663128

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	C9	1.761471
S1	C14	1.797697
S2	P3	1.903856
P3	O5	1.606749
P3	O4	1.616096
P3	O6	1.593265
O4	C8	1.379671
O5	C15	1.421725
O6	C16	1.423823
C7	C10	1.386359
C7	C9	1.403942
C7	C13	1.498955
C8	C10	1.385113
C8	C11	1.380259
C9	C12	1.389938
C10	H17	1.082701
C11	H18	1.081151
C11	C12	1.386486
C12	H19	1.080419
C13	H22	1.092151
C13	H21	1.088632
C13	H20	1.092172
C14	H23	1.089090
C14	H25	1.088320
C14	H24	1.088996
C15	H27	1.089828
C15	H26	1.090761
C15	H28	1.087198
C16	H30	1.087432
C16	H31	1.091059
C16	H29	1.089770

Total SCF energy

	Value	Units
Total Energy	-1753.69325995	Eh
Nuclear Repulsion	1541.12933956	Eh
Electronic Energy	-3294.82259951	Eh
One Electron Energy	-5476.94862296	Eh
Two Electron Energy	2182.12602345	Eh
Potential Energy	-3502.57026456	Eh
Kinetic Energy	1748.87700461	Eh
Virial Ratio	2.00275391
Dispersion correction	-0.013294094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90129	8.62176	-0.27953
y	4.53883	-3.78757	0.75126
z	6.83682	-6.13055	0.70626
μ [Debye]			2.71549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69325995	Eh
Final Single Point Energy	-1753.70655404
Nuclear Repulsion	1541.12933956	Eh
Dispersion correction	-0.013294094	Eh

Report data

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