Prothiofos_CONF59_gas

Title:	Prothiofos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394314
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_CONF59_gas
Cl	-0.777595	0.751023	-2.608045
Cl	-5.284560	1.231751	0.264599
S	3.044233	-0.829368	-0.645400
S	1.502686	-0.355424	2.357306
P	1.452914	-0.094373	0.455034
O	0.185141	-0.777932	-0.314952
O	1.329583	1.410555	-0.065160
C	3.452031	-2.336213	0.306208
C	2.426795	-3.452752	0.204850
C	2.135440	-3.907476	-1.215510
C	-1.080411	-0.290467	-0.143486
C	1.747743	2.535250	0.722197
C	-1.663507	0.443571	-1.170986
C	-1.802377	-0.549413	1.010167
C	3.251600	2.674511	0.777023
C	-2.961629	0.911294	-1.048749
C	-3.099060	-0.081965	1.143759
C	-3.668216	0.647297	0.112725
H	3.619951	-2.040804	1.341994
H	4.411606	-2.646636	-0.112727
H	2.814770	-4.290924	0.791005
H	1.504524	-3.145776	0.702210
H	1.687209	-3.108579	-1.805328
H	3.044901	-4.229666	-1.725820
H	1.441708	-4.747678	-1.216355
H	1.290554	3.395715	0.235805
H	1.329372	2.450402	1.727333
H	-1.344998	-1.123893	1.803622
H	3.686389	2.721810	-0.220666
H	3.509466	3.594812	1.301849
H	3.710718	1.846521	1.316661
H	-3.410388	1.478008	-1.851877
H	-3.659993	-0.285387	2.044630

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	1.715956
Cl2	C18	1.725462
S3	P5	2.069654
S3	C8	1.828234
S4	P5	1.920746
P5	O6	1.633211
P5	O7	1.597066
O6	C11	1.366984
O7	C12	1.435175
C8	H19	1.090099
C8	C9	1.519224
C8	H20	1.092087
C9	H21	1.093908
C9	H22	1.091872
C9	C10	1.519567
C10	H24	1.091486
C10	H23	1.089510
C10	H25	1.089589
C11	C14	1.385353
C11	C13	1.390888
C12	C15	1.511286
C12	H26	1.089036
C12	H27	1.092031
C13	C16	1.385217
C14	C17	1.384825
C14	H28	1.081108
C15	H30	1.090363
C15	H31	1.089755
C15	H29	1.089340
C16	C18	1.384912
C16	H32	1.080539
C17	C18	1.385205
C17	H33	1.080553

Total SCF energy

	Value	Units
Total Energy	-2636.99246690	Eh
Nuclear Repulsion	2146.26953812	Eh
Electronic Energy	-4783.26200502	Eh
One Electron Energy	-7904.29669841	Eh
Two Electron Energy	3121.03469339	Eh
Potential Energy	-5268.05420278	Eh
Kinetic Energy	2631.06173587	Eh
Virial Ratio	2.00225412
Dispersion correction	-0.018051821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63820	-28.02516	0.61305
y	-11.68678	11.67085	-0.01593
z	6.97347	-6.84612	0.12734
μ [Debye]			1.59202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9924669	Eh
Final Single Point Energy	-2637.01051872
Nuclear Repulsion	2146.26953812	Eh
Dispersion correction	-0.018051821	Eh

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