Prothiofos_CONF316_gas

Title:	Prothiofos_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394384
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_CONF316_gas
Cl	-1.655611	-0.855961	2.073700
Cl	-5.137260	0.123270	-1.892584
S	1.143733	-1.298526	-0.328766
S	2.759972	1.047893	1.599346
P	1.420706	0.666949	0.291327
O	-0.039468	1.209296	0.778043
O	1.543052	1.387488	-1.136945
C	1.538596	-2.265430	1.177213
C	2.648564	-3.271497	0.912934
C	3.987159	-2.642127	0.563361
C	-1.201185	0.939269	0.118314
C	2.802756	1.815462	-1.674583
C	-2.074778	-0.010265	0.637776
C	-1.557779	1.633752	-1.026977
C	3.663198	0.669024	-2.154029
C	-3.289656	-0.264442	0.023488
C	-2.767654	1.386717	-1.651582
C	-3.624967	0.435589	-1.123407
H	0.617810	-2.759763	1.481712
H	1.825907	-1.569934	1.967223
H	2.749588	-3.872732	1.821286
H	2.341786	-3.965998	0.126927
H	4.760233	-3.404238	0.469032
H	3.936794	-2.104285	-0.383058
H	4.303669	-1.932380	1.328098
H	2.539029	2.474545	-2.500954
H	3.332004	2.407357	-0.924785
H	-0.888416	2.383174	-1.423761
H	4.003860	0.049559	-1.325099
H	3.132330	0.036890	-2.864717
H	4.546734	1.069894	-2.651790
H	-3.961534	-1.002414	0.437565
H	-3.040839	1.933328	-2.542707

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	1.718366
Cl2	C18	1.725169
S3	C8	1.832701
S3	P5	2.079500
S4	P5	1.910410
P5	O7	1.604402
P5	O6	1.631913
O6	C11	1.362991
O7	C12	1.434946
C8	H19	1.088546
C8	C9	1.521198
C8	H20	1.091044
C9	H21	1.093980
C9	C10	1.519916
C9	H22	1.092818
C10	H23	1.089658
C10	H24	1.089734
C10	H25	1.090294
C11	C14	1.386058
C11	C13	1.390906
C12	H27	1.092081
C12	C15	1.511472
C12	H26	1.089418
C13	C16	1.384877
C14	C17	1.383819
C14	H28	1.080332
C15	H30	1.089262
C15	H31	1.090458
C15	H29	1.089455
C16	C18	1.384863
C16	H32	1.080501
C17	C18	1.385135
C17	H33	1.080517

Total SCF energy

	Value	Units
Total Energy	-2636.99030534	Eh
Nuclear Repulsion	2152.22124501	Eh
Electronic Energy	-4789.21155035	Eh
One Electron Energy	-7916.02193010	Eh
Two Electron Energy	3126.81037976	Eh
Potential Energy	-5268.03694991	Eh
Kinetic Energy	2631.04664457	Eh
Virial Ratio	2.00225905
Dispersion correction	-0.018856137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.56462	-36.17071	0.39391
y	-9.15784	8.81792	-0.33992
z	-6.88587	5.95591	-0.92995
μ [Debye]			2.70856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99030534	Eh
Final Single Point Energy	-2637.00916148
Nuclear Repulsion	2152.22124501	Eh
Dispersion correction	-0.018856137	Eh

Report data

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