Prothiofos_CONF113_gas

Title:	Prothiofos_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394459
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF113_gas
Cl	-1.033285	0.308348	-2.675178
Cl	-5.455688	0.184336	0.366691
S	1.164795	-1.557996	-0.740270
S	1.535076	-0.036190	2.288578
P	1.468404	0.158162	0.377082
O	0.292279	1.127148	-0.212730
O	2.726196	0.867689	-0.301045
C	1.933645	-2.811414	0.346555
C	3.448591	-2.742676	0.434773
C	4.157007	-2.849799	-0.905136
C	-1.036452	0.871596	-0.041949
C	3.554957	1.797270	0.413701
C	-1.793799	0.495267	-1.146581
C	-1.653768	1.033081	1.188274
C	2.864023	3.114279	0.681724
C	-3.157290	0.284795	-1.025289
C	-3.015063	0.819751	1.320947
C	-3.757187	0.445804	0.212497
H	1.610951	-3.756575	-0.095503
H	1.471917	-2.729759	1.330424
H	3.739610	-1.823819	0.947998
H	3.765312	-3.560177	1.088937
H	3.913995	-2.007350	-1.552090
H	5.238263	-2.864363	-0.770855
H	3.878363	-3.764326	-1.431652
H	3.890248	1.339511	1.347419
H	4.424261	1.935636	-0.227653
H	-1.063493	1.331148	2.043394
H	3.577640	3.811257	1.121978
H	2.479141	3.558246	-0.235262
H	2.040968	2.998980	1.386375
H	-3.739132	-0.003722	-1.888814
H	-3.493234	0.946313	2.281622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.717536
Cl2	C18	1.725412
S3	P5	2.070230
S3	C8	1.828490
S4	P5	1.922507
P5	O6	1.634039
P5	O7	1.595408
O6	C11	1.363818
O7	C12	1.435906
C8	H19	1.092189
C8	C9	1.519068
C8	H20	1.089889
C9	H21	1.091966
C9	H22	1.093870
C9	C10	1.519436
C10	H24	1.089660
C10	H23	1.089644
C10	H25	1.091431
C11	C14	1.385859
C11	C13	1.391190
C12	C15	1.511204
C12	H27	1.089114
C12	H26	1.092608
C13	C16	1.384961
C14	C17	1.384282
C14	H28	1.080971
C15	H29	1.090345
C15	H31	1.089608
C15	H30	1.089084
C16	C18	1.384888
C16	H32	1.080490
C17	C18	1.385368
C17	H33	1.080538

Total SCF energy

	Value	Units
Total Energy	-2636.99244425	Eh
Nuclear Repulsion	2144.05971706	Eh
Electronic Energy	-4781.05216131	Eh
One Electron Energy	-7899.87975870	Eh
Two Electron Energy	3118.82759739	Eh
Potential Energy	-5268.05400438	Eh
Kinetic Energy	2631.06156013	Eh
Virial Ratio	2.00225418
Dispersion correction	-0.017620927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.11198	-36.26265	0.84933
y	-5.15492	5.11069	-0.04422
z	7.89423	-7.75772	0.13650
μ [Debye]			2.18942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99244425	Eh
Final Single Point Energy	-2637.01006518
Nuclear Repulsion	2144.05971706	Eh
Dispersion correction	-0.017620927	Eh

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