Prothiofos_CONF36_gas

Title:	Prothiofos_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394375
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_CONF36_gas
Cl	-0.576548	1.659873	-2.130678
Cl	-5.407901	0.010210	-0.460562
S	1.209911	-1.097166	-0.904795
S	1.229286	-1.019181	2.502779
P	1.369821	-0.021298	0.879902
O	0.234075	1.129293	0.612101
O	2.678691	0.880172	0.820125
C	1.972082	-2.677162	-0.401520
C	3.479811	-2.608929	-0.234906
C	4.064953	-3.974013	0.098832
C	-1.075663	0.833093	0.382259
C	3.041009	1.697229	-0.305703
C	-1.600574	1.060713	-0.884877
C	-1.898641	0.353291	1.388160
C	2.722429	3.152460	-0.054663
C	-2.936778	0.814465	-1.149870
C	-3.234771	0.097348	1.132887
C	-3.743850	0.327091	-0.135010
H	1.696152	-3.368351	-1.200483
H	1.480218	-3.012715	0.512362
H	3.929358	-2.217906	-1.150111
H	3.725382	-1.904007	0.562064
H	5.146496	-3.915486	0.217527
H	3.653292	-4.364055	1.030268
H	3.859291	-4.702227	-0.687134
H	4.113507	1.551203	-0.435520
H	2.552806	1.339901	-1.215847
H	-1.487459	0.182461	2.373338
H	1.650261	3.324704	0.011789
H	3.191184	3.508567	0.861757
H	3.106755	3.750867	-0.881442
H	-3.336687	0.995159	-2.137167
H	-3.874235	-0.278737	1.918433

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	1.720361
Cl2	C18	1.724953
S3	P5	2.090025
S3	C8	1.824987
S4	P5	1.910301
P5	O6	1.638748
P5	O7	1.590397
O6	C11	1.362342
O7	C12	1.437479
C8	C9	1.518441
C8	H19	1.091889
C8	H20	1.090737
C9	H22	1.091962
C9	C10	1.522244
C9	H21	1.092058
C10	H23	1.089610
C10	H24	1.090491
C10	H25	1.091025
C11	C13	1.390315
C11	C14	1.385402
C12	C15	1.510699
C12	H27	1.092880
C12	H26	1.090150
C13	C16	1.384305
C14	C17	1.384166
C14	H28	1.081124
C15	H29	1.087947
C15	H30	1.089206
C15	H31	1.090578
C16	C18	1.385222
C16	H32	1.080432
C17	C18	1.385462
C17	H33	1.080480

Total SCF energy

	Value	Units
Total Energy	-2636.99287991	Eh
Nuclear Repulsion	2143.80847417	Eh
Electronic Energy	-4780.80135408	Eh
One Electron Energy	-7899.09210432	Eh
Two Electron Energy	3118.29075025	Eh
Potential Energy	-5268.04471196	Eh
Kinetic Energy	2631.05183206	Eh
Virial Ratio	2.00225805
Dispersion correction	-0.018098173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.54523	-33.92107	0.62416
y	-10.75664	10.73968	-0.01696
z	2.23777	-3.02949	-0.79171
μ [Debye]			2.56290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99287991	Eh
Final Single Point Energy	-2637.01097808
Nuclear Repulsion	2143.80847417	Eh
Dispersion correction	-0.018098173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License