Profenofos_CONF79_octanol

Title:	Profenofos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395420
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF79_octanol
Br	4.924782	0.016303	0.267837
Cl	0.314814	2.907989	1.099871
S	-2.127441	-1.584882	0.834770
P	-2.171649	-0.253621	-0.753388
O	-1.009566	0.797328	-0.321683
O	-3.444657	0.674344	-0.650461
O	-2.042829	-0.864188	-2.090418
C	-2.856730	-3.059872	0.026880
C	-4.337834	-2.940791	-0.277790
C	-4.871778	-4.233783	-0.875976
C	0.324499	0.553034	-0.217901
C	-3.867803	1.368515	0.542631
C	1.084701	1.512382	0.446402
C	0.956942	-0.565809	-0.740437
C	-3.705368	2.856092	0.368155
C	2.453625	1.363630	0.590467
C	2.324602	-0.731349	-0.592316
C	3.064372	0.233718	0.070323
H	-2.672934	-3.858588	0.748073
H	-2.271807	-3.288828	-0.863264
H	-4.880346	-2.697670	0.638153
H	-4.513656	-2.119352	-0.975737
H	-4.359359	-4.482599	-1.806845
H	-4.744700	-5.074096	-0.191148
H	-5.935697	-4.148478	-1.099018
H	-4.913405	1.099790	0.690439
H	-3.315074	1.015688	1.416496
H	0.402052	-1.320536	-1.280361
H	-4.095747	3.360894	1.252543
H	-2.659288	3.139672	0.256876
H	-4.260816	3.221051	-0.495901
H	3.019984	2.127304	1.106076
H	2.792126	-1.614574	-1.005600

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883456
Cl2	C13	1.722634
S3	P4	2.072789
S3	C8	1.833070
P4	O7	1.475478
P4	O5	1.625208
P4	O6	1.578690
O5	C11	1.360213
O6	C12	1.443743
C8	H19	1.091718
C8	C9	1.516797
C8	H20	1.089455
C9	H22	1.092156
C9	C10	1.521431
C9	H21	1.091961
C10	H24	1.091450
C10	H23	1.091329
C10	H25	1.090389
C11	C13	1.392679
C11	C14	1.387385
C12	H27	1.092537
C12	H26	1.089653
C12	C15	1.506556
C13	C16	1.384498
C14	C17	1.385582
C14	H28	1.081219
C15	H30	1.089534
C15	H31	1.090096
C15	H29	1.090579
C16	H32	1.081579
C16	C18	1.385735
C17	H33	1.081420
C17	C18	1.384812

Solvation input


CPCM Dielectric	-0.02042425Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06739305	Eh
Nuclear Repulsion	2208.69670442	Eh
Electronic Energy	-6636.76409747	Eh
One Electron Energy	-10529.22012131	Eh
Two Electron Energy	3892.45602384	Eh
Potential Energy	-8847.47726653	Eh
Kinetic Energy	4419.40987348	Eh
Virial Ratio	2.00195898
Dispersion correction	-0.016744049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.09343	83.00125	-1.09218
y	-17.48708	16.86842	-0.61866
z	-4.90544	6.36274	1.45730
μ [Debye]			4.88879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06739305	Eh
Final Single Point Energy	-4428.0841371
CPCM Dielectric	-0.02042425	Eh
Nuclear Repulsion	2208.69670442	Eh
Dispersion correction	-0.016744049	Eh

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