Prothiofos_CONF530_gas

Title:	Prothiofos_CONF530_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394330
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_CONF530_gas
Cl	-1.499088	-1.264928	1.861623
Cl	-4.999004	0.437072	-1.834253
S	1.175091	-1.060326	-0.706866
S	2.779168	0.440378	1.924582
P	1.505881	0.595821	0.511846
O	0.048965	1.073382	1.059226
O	1.748690	1.733213	-0.595604
C	1.624408	-2.447034	0.397491
C	3.054191	-2.911732	0.190185
C	3.367340	-4.128490	1.051030
C	-1.103092	0.923384	0.347014
C	3.015896	1.830717	-1.259778
C	-1.949979	-0.138372	0.646261
C	-1.467126	1.830128	-0.634537
C	3.069383	3.149560	-1.990578
C	-3.152544	-0.291114	-0.021484
C	-2.667249	1.687283	-1.310076
C	-3.501101	0.625584	-0.999379
H	0.907682	-3.235374	0.161984
H	1.449344	-2.146728	1.430414
H	3.213423	-3.149209	-0.864214
H	3.730839	-2.091812	0.436568
H	4.397060	-4.454255	0.906592
H	3.238013	-3.908588	2.111459
H	2.719063	-4.971255	0.805162
H	3.818912	1.762005	-0.521572
H	3.123379	0.991491	-1.952052
H	-0.809830	2.657871	-0.860967
H	2.278927	3.227401	-2.736089
H	2.980883	3.987335	-1.300311
H	4.025349	3.239061	-2.506289
H	-3.804732	-1.118564	0.218043
H	-2.949366	2.398384	-2.073141

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	1.717421
Cl2	C18	1.725185
S3	C8	1.828784
S3	P5	2.082667
S4	P5	1.908205
P5	O6	1.627972
P5	O7	1.605946
O6	C11	1.362711
O7	C12	1.434031
C8	C9	1.517630
C8	H20	1.089844
C8	H19	1.091164
C9	H21	1.092478
C9	H22	1.091250
C9	C10	1.523029
C10	H23	1.089637
C10	H24	1.090684
C10	H25	1.091314
C11	C14	1.384972
C11	C13	1.390716
C12	H27	1.093205
C12	H26	1.092934
C12	C15	1.508733
C13	C16	1.383971
C14	H28	1.080957
C14	C17	1.384577
C15	H30	1.089113
C15	H31	1.089880
C15	H29	1.089342
C16	H32	1.080461
C16	C18	1.384957
C17	H33	1.080520
C17	C18	1.385297

Total SCF energy

	Value	Units
Total Energy	-2636.99283865	Eh
Nuclear Repulsion	2133.93127763	Eh
Electronic Energy	-4770.92411628	Eh
One Electron Energy	-7879.35306249	Eh
Two Electron Energy	3108.42894622	Eh
Potential Energy	-5268.04550481	Eh
Kinetic Energy	2631.05266616	Eh
Virial Ratio	2.00225772
Dispersion correction	-0.017611348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.74044	-33.37208	0.36836
y	-6.02040	5.89433	-0.12608
z	-7.25730	6.12647	-1.13082
μ [Debye]			3.03991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99283865	Eh
Final Single Point Energy	-2637.01044999
Nuclear Repulsion	2133.93127763	Eh
Dispersion correction	-0.017611348	Eh

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