Prothiofos_CONF384_gas

Title:	Prothiofos_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394366
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_CONF384_gas
Cl	-1.095858	1.260656	-2.472031
Cl	-5.329647	-0.917213	0.009390
S	1.330098	-0.859626	-0.911939
S	1.519056	0.019299	2.374724
P	1.336678	0.617157	0.558495
O	0.001934	1.489004	0.218257
O	2.363470	1.720123	0.042080
C	1.384465	-2.408150	0.060489
C	2.785748	-2.853778	0.437344
C	3.693531	-3.116512	-0.753716
C	-1.228741	0.902665	0.191426
C	3.694747	1.830420	0.557756
C	-1.872341	0.744779	-1.031412
C	-1.863537	0.502350	1.356809
C	4.629547	0.799763	-0.032827
C	-3.139564	0.188436	-1.090671
C	-3.127685	-0.060173	1.307494
C	-3.754409	-0.216958	0.082391
H	0.900982	-3.139061	-0.590989
H	0.754925	-2.283551	0.940459
H	3.226485	-2.111517	1.105598
H	2.683859	-3.766784	1.031509
H	4.677426	-3.451569	-0.426993
H	3.282280	-3.889728	-1.405182
H	3.834495	-2.218155	-1.356110
H	4.011130	2.838949	0.294473
H	3.673655	1.757803	1.647861
H	-1.364942	0.640073	2.306151
H	4.607919	0.820363	-1.121882
H	5.649566	1.007949	0.290526
H	4.379666	-0.208765	0.295904
H	-3.634894	0.071282	-2.043764
H	-3.620022	-0.371796	2.217590

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	1.715936
Cl2	C18	1.725416
S3	C8	1.829344
S3	P5	2.084012
S4	P5	1.920777
P5	O6	1.630160
P5	O7	1.592960
O6	C11	1.363479
O7	C12	1.431917
C8	C9	1.517959
C8	H19	1.091975
C8	H20	1.089125
C9	H21	1.091679
C9	H22	1.094072
C9	C10	1.520435
C10	H25	1.090777
C10	H24	1.091512
C10	H23	1.089523
C11	C13	1.390856
C11	C14	1.386123
C12	H26	1.089287
C12	H27	1.092725
C12	C15	1.511586
C13	C16	1.385238
C14	H28	1.081117
C14	C17	1.384534
C15	H30	1.090109
C15	H29	1.089465
C15	H31	1.089786
C16	C18	1.385082
C16	H32	1.080492
C17	C18	1.385006
C17	H33	1.080638

Total SCF energy

	Value	Units
Total Energy	-2636.99107065	Eh
Nuclear Repulsion	2149.97263357	Eh
Electronic Energy	-4786.96370422	Eh
One Electron Energy	-7911.57051637	Eh
Two Electron Energy	3124.60681214	Eh
Potential Energy	-5268.05715378	Eh
Kinetic Energy	2631.06608313	Eh
Virial Ratio	2.00225193
Dispersion correction	-0.018386480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.68758	-37.81524	0.87235
y	-14.26946	13.72792	-0.54154
z	5.83807	-5.82932	0.00874
μ [Debye]			2.60992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99107065	Eh
Final Single Point Energy	-2637.00945713
Nuclear Repulsion	2149.97263357	Eh
Dispersion correction	-0.018386480	Eh

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