Prothiofos_CONF438_gas

Title:	Prothiofos_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394352
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_CONF438_gas
Cl	-1.521271	-2.090421	0.860425
Cl	-4.956196	1.154577	-1.672572
S	1.444847	-0.716561	-0.976284
S	2.792839	-0.079409	2.098808
P	1.489003	0.397167	0.789799
O	-0.021412	0.374489	1.388946
O	1.518673	1.901099	0.228825
C	2.533691	-2.120086	-0.547105
C	1.884920	-3.183601	0.317713
C	2.876460	-4.287715	0.657824
C	-1.142179	0.568942	0.632999
C	2.718096	2.442189	-0.334660
C	-1.953098	-0.518894	0.324691
C	-1.528103	1.838645	0.230046
C	2.446577	3.870776	-0.737984
C	-3.128333	-0.341898	-0.387695
C	-2.700240	2.026167	-0.480976
C	-3.491152	0.931718	-0.790073
H	3.428661	-1.715539	-0.073596
H	2.828093	-2.526145	-1.517137
H	1.520880	-2.728256	1.239435
H	1.014688	-3.593317	-0.198058
H	2.407619	-5.055654	1.272238
H	3.265595	-4.775029	-0.237711
H	3.724896	-3.892600	1.218045
H	3.520203	2.387551	0.405465
H	3.015905	1.842959	-1.199963
H	-0.914392	2.688609	0.490203
H	1.655516	3.929842	-1.484864
H	2.161135	4.478474	0.120048
H	3.347899	4.304802	-1.170287
H	-3.751362	-1.193135	-0.621353
H	-2.996666	3.018887	-0.788113

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	1.715571
Cl2	C18	1.724768
S3	P5	2.088394
S3	C8	1.827473
S4	P5	1.908040
P5	O6	1.625068
P5	O7	1.605423
O6	C11	1.365792
O7	C12	1.431401
C8	C9	1.516535
C8	H20	1.092025
C8	H19	1.090340
C9	H21	1.090613
C9	C10	1.522463
C9	H22	1.091417
C10	H25	1.090783
C10	H23	1.089517
C10	H24	1.091276
C11	C14	1.386886
C11	C13	1.391413
C12	C15	1.509057
C12	H26	1.092770
C12	H27	1.093854
C13	C16	1.385640
C14	C17	1.383699
C14	H28	1.080167
C15	H30	1.089492
C15	H29	1.089539
C15	H31	1.089792
C16	H32	1.080447
C16	C18	1.384068
C17	C18	1.385244
C17	H33	1.080599

Total SCF energy

	Value	Units
Total Energy	-2636.99257692	Eh
Nuclear Repulsion	2140.61328065	Eh
Electronic Energy	-4777.60585757	Eh
One Electron Energy	-7892.75790750	Eh
Two Electron Energy	3115.15204993	Eh
Potential Energy	-5268.04741233	Eh
Kinetic Energy	2631.05483541	Eh
Virial Ratio	2.00225679
Dispersion correction	-0.017983325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.51247	-30.07174	0.44073
y	-1.75302	2.16340	0.41038
z	-3.27301	2.27710	-0.99591
μ [Debye]			2.95821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99257692	Eh
Final Single Point Energy	-2637.01056024
Nuclear Repulsion	2140.61328065	Eh
Dispersion correction	-0.017983325	Eh

Report data

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