Prothiofos_CONF422_gas

Title:	Prothiofos_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394355
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_CONF422_gas
Cl	-0.752033	1.055876	-2.592762
Cl	-4.774051	-1.138342	0.199708
S	1.991650	-0.792329	-1.168344
S	1.971255	-0.023331	2.142906
P	1.840283	0.620751	0.339068
O	0.462915	1.471037	0.033601
O	2.898470	1.682072	-0.195316
C	1.711227	-2.358274	-0.275780
C	0.246681	-2.678834	-0.041981
C	0.070474	-4.057653	0.578196
C	-0.759319	0.873070	0.095760
C	2.872810	3.086474	0.105269
C	-1.440326	0.602221	-1.087226
C	-1.343529	0.545855	1.310555
C	2.897085	3.406026	1.584111
C	-2.682589	-0.010836	-1.058023
C	-2.582269	-0.070386	1.349935
C	-3.237556	-0.354714	0.163082
H	2.273729	-2.328974	0.658076
H	2.179256	-3.106571	-0.919098
H	-0.186219	-1.925117	0.617780
H	-0.297012	-2.616565	-0.986722
H	0.581134	-4.128789	1.539322
H	-0.983676	-4.273305	0.748759
H	0.466596	-4.843097	-0.067633
H	3.765094	3.477669	-0.381210
H	2.005611	3.540197	-0.378019
H	-0.816581	0.768482	2.227510
H	1.977186	3.113775	2.087700
H	3.728341	2.914843	2.087400
H	3.014187	4.483245	1.706535
H	-3.204063	-0.220526	-1.980934
H	-3.029481	-0.331046	2.298517

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	1.716447
Cl2	C18	1.725176
S3	P5	2.071714
S3	C8	1.824141
S4	P5	1.919851
P5	O6	1.647252
P5	O7	1.591141
O6	C11	1.362088
O7	C12	1.436438
C8	H20	1.092180
C8	H19	1.090575
C8	C9	1.517338
C9	C10	1.522107
C9	H22	1.091794
C9	H21	1.091227
C10	H24	1.089417
C10	H23	1.090687
C10	H25	1.091297
C11	C14	1.387119
C11	C13	1.391613
C12	C15	1.513168
C12	H26	1.088975
C12	H27	1.091543
C13	C16	1.385608
C14	H28	1.080761
C14	C17	1.384117
C15	H31	1.090459
C15	H29	1.088681
C15	H30	1.088828
C16	H32	1.080588
C16	C18	1.384680
C17	H33	1.080625
C17	C18	1.385230

Total SCF energy

	Value	Units
Total Energy	-2636.98934463	Eh
Nuclear Repulsion	2184.17079106	Eh
Electronic Energy	-4821.16013570	Eh
One Electron Energy	-7979.96926535	Eh
Two Electron Energy	3158.80912965	Eh
Potential Energy	-5268.04789866	Eh
Kinetic Energy	2631.05855402	Eh
Virial Ratio	2.00225415
Dispersion correction	-0.019821400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39784	-16.39845	-0.00061
y	-6.20412	6.42986	0.22574
z	11.67417	-11.68058	-0.00641
μ [Debye]			0.57402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.98934463	Eh
Final Single Point Energy	-2637.00916603
Nuclear Repulsion	2184.17079106	Eh
Dispersion correction	-0.019821400	Eh

Report data

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