Prothiofos_CONF211_gas

Title:	Prothiofos_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394417
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_CONF211_gas
Cl	-1.524385	-1.290090	1.805575
Cl	-5.124647	0.307969	-1.839676
S	1.163526	-1.012651	-0.714622
S	2.716823	0.693857	1.820694
P	1.420585	0.714496	0.418802
O	-0.058586	1.099334	0.985485
O	1.579735	1.823516	-0.729620
C	1.697814	-2.310066	0.459552
C	3.158440	-2.681644	0.278967
C	3.565127	-3.802843	1.224922
C	-1.211273	0.909030	0.284646
C	2.866009	2.296211	-1.155945
C	-2.020520	-0.179335	0.593093
C	-1.619733	1.805839	-0.689131
C	3.591364	1.310837	-2.043316
C	-3.227162	-0.368811	-0.058573
C	-2.823957	1.626710	-1.347903
C	-3.619576	0.538651	-1.028233
H	1.039935	-3.157351	0.260381
H	1.495129	-1.973972	1.476158
H	3.334153	-2.981784	-0.756751
H	3.772647	-1.798223	0.462119
H	2.979542	-4.707194	1.051551
H	4.615265	-4.062229	1.093767
H	3.426124	-3.511876	2.266788
H	2.656918	3.220542	-1.693275
H	3.467053	2.543930	-0.278154
H	-0.995231	2.656641	-0.922235
H	3.883773	0.413549	-1.499506
H	2.981272	1.011063	-2.894454
H	4.499482	1.778402	-2.425526
H	-3.849204	-1.217005	0.188636
H	-3.139419	2.331301	-2.103925

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	1.717568
Cl2	C18	1.725367
S3	P5	2.081770
S3	C8	1.829599
S4	P5	1.909440
P5	O7	1.604409
P5	O6	1.630085
O6	C11	1.362380
O7	C12	1.435164
C8	C9	1.517929
C8	H19	1.091039
C8	H20	1.089738
C9	H21	1.092552
C9	H22	1.091434
C9	C10	1.522272
C10	H23	1.091246
C10	H24	1.089620
C10	H25	1.090628
C11	C14	1.385405
C11	C13	1.390884
C12	H26	1.089417
C12	H27	1.092307
C12	C15	1.511466
C13	C16	1.384397
C14	C17	1.384277
C14	H28	1.080835
C15	H29	1.089201
C15	H31	1.090587
C15	H30	1.089272
C16	C18	1.384816
C16	H32	1.080501
C17	C18	1.385305
C17	H33	1.080525

Total SCF energy

	Value	Units
Total Energy	-2636.99125385	Eh
Nuclear Repulsion	2144.70267272	Eh
Electronic Energy	-4781.69392656	Eh
One Electron Energy	-7900.98354637	Eh
Two Electron Energy	3119.28961981	Eh
Potential Energy	-5268.04619592	Eh
Kinetic Energy	2631.05494207	Eh
Virial Ratio	2.00225625
Dispersion correction	-0.018286737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.11911	-35.67084	0.44827
y	-8.26021	8.17200	-0.08821
z	-5.88551	4.86219	-1.02332
μ [Debye]			2.84854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99125385	Eh
Final Single Point Energy	-2637.00954058
Nuclear Repulsion	2144.70267272	Eh
Dispersion correction	-0.018286737	Eh

Report data

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