Prothiofos_CONF136_gas

Title:	Prothiofos_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394449
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_CONF136_gas
Cl	-1.466464	2.508330	1.160370
Cl	-4.984002	-1.366073	-0.011907
S	1.961120	-1.036578	-1.292949
S	1.710720	0.814264	1.542105
P	1.559304	0.796340	-0.365843
O	0.139436	1.293801	-1.003332
O	2.450458	1.816094	-1.206596
C	1.910668	-2.203464	0.109139
C	0.515883	-2.571676	0.578634
C	0.572114	-3.588789	1.710127
C	-1.036969	0.653228	-0.751423
C	3.686093	2.335273	-0.696905
C	-1.889596	1.121820	0.244388
C	-1.429053	-0.424255	-1.531310
C	4.802602	1.316450	-0.717062
C	-3.106724	0.498639	0.473621
C	-2.641705	-1.052923	-1.309947
C	-3.469606	-0.590742	-0.300444
H	2.504306	-1.780532	0.920384
H	2.442595	-3.080338	-0.266648
H	-0.000759	-1.673783	0.922150
H	-0.062948	-2.965690	-0.259087
H	1.116126	-3.192689	2.568533
H	-0.430152	-3.849096	2.048786
H	1.065278	-4.511431	1.399987
H	3.916511	3.179107	-1.345717
H	3.530645	2.718791	0.313873
H	-0.775170	-0.769482	-2.319320
H	4.623518	0.510108	-0.006239
H	4.930842	0.881755	-1.707405
H	5.737197	1.802974	-0.436419
H	-3.762803	0.868339	1.248537
H	-2.939585	-1.892004	-1.922160

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	1.714781
Cl2	C18	1.725627
S3	C8	1.824834
S3	P5	2.092981
S4	P5	1.914031
P5	O7	1.594026
P5	O6	1.633978
O6	C11	1.362982
O7	C12	1.433920
C8	H19	1.090594
C8	H20	1.092278
C8	C9	1.517047
C9	C10	1.522484
C9	H21	1.091391
C9	H22	1.091819
C10	H23	1.090736
C10	H25	1.091176
C10	H24	1.089489
C11	C13	1.392189
C11	C14	1.386695
C12	C15	1.511621
C12	H27	1.092210
C12	H26	1.089085
C13	C16	1.386471
C14	H28	1.080604
C14	C17	1.383745
C15	H31	1.090382
C15	H30	1.089121
C15	H29	1.089738
C16	C18	1.384778
C16	H32	1.080561
C17	C18	1.384965
C17	H33	1.080553

Total SCF energy

	Value	Units
Total Energy	-2636.99010171	Eh
Nuclear Repulsion	2163.38550017	Eh
Electronic Energy	-4800.37560188	Eh
One Electron Energy	-7938.48076912	Eh
Two Electron Energy	3138.10516724	Eh
Potential Energy	-5268.04774502	Eh
Kinetic Energy	2631.05764330	Eh
Virial Ratio	2.00225478
Dispersion correction	-0.019047178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.47294	-27.69978	0.77316
y	-16.30246	15.62225	-0.68021
z	0.53442	-0.95882	-0.42440
μ [Debye]			2.83109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99010171	Eh
Final Single Point Energy	-2637.00914889
Nuclear Repulsion	2163.38550017	Eh
Dispersion correction	-0.019047178	Eh

Report data

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