Prothiofos_CONF575_gas

Title:	Prothiofos_CONF575_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394318
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_CONF575_gas
Cl	-0.654169	1.479197	-2.484528
Cl	-5.048377	2.228340	0.501586
S	2.561825	-1.551045	-1.061187
S	1.098883	-1.179529	2.015025
P	1.219640	-0.598124	0.186624
O	-0.159781	-0.772123	-0.678020
O	1.594161	0.931326	-0.067134
C	2.484168	-3.266218	-0.409415
C	3.570945	-3.565078	0.607562
C	4.978713	-3.455827	0.045651
C	-1.281717	-0.061583	-0.363767
C	1.801717	1.888551	0.983219
C	-1.643207	1.022943	-1.156997
C	-2.087903	-0.425734	0.703652
C	0.506042	2.544418	1.398142
C	-2.804753	1.730431	-0.892712
C	-3.247251	0.279090	0.980119
C	-3.597741	1.352530	0.177815
H	2.581375	-3.898437	-1.293710
H	1.492119	-3.441409	0.005215
H	3.445973	-2.904021	1.466428
H	3.399380	-4.581229	0.975393
H	5.719770	-3.700362	0.806124
H	5.129778	-4.138731	-0.792394
H	5.191701	-2.445421	-0.305138
H	2.283818	1.406220	1.836201
H	2.496956	2.616730	0.567125
H	-1.804189	-1.269296	1.317038
H	-0.000147	2.997939	0.546560
H	-0.170389	1.829168	1.866396
H	0.713327	3.330473	2.125197
H	-3.082609	2.566638	-1.518094
H	-3.873402	-0.009227	1.812258

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	1.717179
Cl2	C18	1.725171
S3	P5	2.065563
S3	C8	1.836479
S4	P5	1.922411
P5	O7	1.594953
P5	O6	1.637280
O6	C11	1.364684
O7	C12	1.436176
C8	H19	1.091388
C8	H20	1.089390
C8	C9	1.518105
C9	H21	1.090993
C9	C10	1.519701
C9	H22	1.094211
C10	H23	1.089625
C10	H24	1.091558
C10	H25	1.090567
C11	C14	1.386335
C11	C13	1.391433
C12	H26	1.092082
C12	H27	1.089374
C12	C15	1.510330
C13	C16	1.385487
C14	C17	1.384666
C14	H28	1.080894
C15	H29	1.089541
C15	H31	1.090623
C15	H30	1.090139
C16	H32	1.080532
C16	C18	1.384799
C17	H33	1.080577
C17	C18	1.385211

Total SCF energy

	Value	Units
Total Energy	-2636.99053291	Eh
Nuclear Repulsion	2138.73416452	Eh
Electronic Energy	-4775.72469743	Eh
One Electron Energy	-7889.14424364	Eh
Two Electron Energy	3113.41954620	Eh
Potential Energy	-5268.04653390	Eh
Kinetic Energy	2631.05600098	Eh
Virial Ratio	2.00225557
Dispersion correction	-0.018760057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.04096	-28.65964	0.38132
y	-15.06008	14.93297	-0.12711
z	11.63644	-11.38931	0.24713
μ [Debye]			1.19933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99053291	Eh
Final Single Point Energy	-2637.00929297
Nuclear Repulsion	2138.73416452	Eh
Dispersion correction	-0.018760057	Eh

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