Prothiofos_CONF108_gas

Title:	Prothiofos_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394463
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_CONF108_gas
Cl	-0.845301	2.359702	-1.800584
Cl	-5.393772	-0.287284	-0.733717
S	1.283291	-1.556782	-0.585621
S	1.393641	-0.725307	2.723399
P	1.413167	-0.111118	0.914501
O	0.221125	0.893013	0.430685
O	2.667819	0.816358	0.602422
C	2.169019	-2.939098	0.218001
C	3.667558	-2.736536	0.360320
C	4.395505	-2.529194	-0.957113
C	-1.077774	0.564841	0.196948
C	2.869962	1.463102	-0.663464
C	-1.717685	1.220082	-0.850874
C	-1.788191	-0.349328	0.960307
C	4.325856	1.845004	-0.764456
C	-3.048147	0.966172	-1.137306
C	-3.116023	-0.616736	0.674162
C	-3.738845	0.041039	-0.372962
H	1.947641	-3.793192	-0.425313
H	1.696685	-3.116828	1.184065
H	3.859769	-1.904098	1.040296
H	4.061381	-3.625176	0.861937
H	4.049414	-1.630284	-1.468050
H	5.468114	-2.426238	-0.795755
H	4.242349	-3.371139	-1.634200
H	2.591539	0.789164	-1.478859
H	2.225193	2.341520	-0.719659
H	-1.306637	-0.850185	1.789469
H	4.499930	2.370274	-1.703411
H	4.619953	2.505888	0.050036
H	4.969287	0.965940	-0.744708
H	-3.533391	1.483176	-1.952705
H	-3.661962	-1.333301	1.270956

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	1.720970
Cl2	C18	1.725318
S3	P5	2.087385
S3	C8	1.827873
S4	P5	1.910424
P5	O6	1.631968
P5	O7	1.591149
O6	C11	1.359952
O7	C12	1.435830
C8	H19	1.091942
C8	C9	1.518850
C8	H20	1.089939
C9	H21	1.091909
C9	H22	1.093799
C9	C10	1.519384
C10	H24	1.089553
C10	H23	1.090355
C10	H25	1.091226
C11	C13	1.391674
C11	C14	1.386764
C12	H26	1.093883
C12	H27	1.091102
C12	C15	1.508534
C13	C16	1.384429
C14	C17	1.384386
C14	H28	1.081786
C15	H29	1.089884
C15	H31	1.089563
C15	H30	1.089338
C16	H32	1.080569
C16	C18	1.384614
C17	H33	1.080591
C17	C18	1.384574

Total SCF energy

	Value	Units
Total Energy	-2636.99262990	Eh
Nuclear Repulsion	2126.25106718	Eh
Electronic Energy	-4763.24369708	Eh
One Electron Energy	-7863.74921531	Eh
Two Electron Energy	3100.50551823	Eh
Potential Energy	-5268.03853914	Eh
Kinetic Energy	2631.04590924	Eh
Virial Ratio	2.00226021
Dispersion correction	-0.018357834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.80997	-39.03969	0.77027
y	-12.73037	12.27010	-0.46026
z	-1.61443	0.74668	-0.86776
μ [Debye]			3.17283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9926299	Eh
Final Single Point Energy	-2637.01098773
Nuclear Repulsion	2126.25106718	Eh
Dispersion correction	-0.018357834	Eh

Report data

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