Profenofos_CONF859_octanol

Title:	Profenofos_CONF859_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395383
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_CONF859_octanol
Br	4.643947	1.616978	-0.787489
Cl	0.211468	1.198533	2.453623
S	-3.345268	-1.459037	1.175314
P	-1.901365	-0.782624	-0.123150
O	-0.537741	-1.034286	0.731044
O	-2.011340	0.799652	-0.043840
O	-1.889813	-1.383513	-1.475384
C	-3.485695	-3.235839	0.709114
C	-4.846497	-3.559591	0.119608
C	-5.127997	-2.891562	-1.214121
C	0.629651	-0.429993	0.348249
C	-2.645376	1.579841	-1.082926
C	1.106763	0.642481	1.093900
C	1.354773	-0.886266	-0.739847
C	-4.145170	1.424452	-1.094712
C	2.304839	1.254786	0.763187
C	2.552653	-0.281024	-1.085774
C	3.013864	0.787949	-0.332985
H	-3.314303	-3.794377	1.628452
H	-2.683487	-3.492089	0.017983
H	-4.883676	-4.646532	0.002469
H	-5.627788	-3.307472	0.840970
H	-4.383257	-3.163733	-1.963574
H	-6.104366	-3.192639	-1.594876
H	-5.133686	-1.804169	-1.128493
H	-2.364007	2.607497	-0.860603
H	-2.211694	1.316913	-2.048926
H	0.994211	-1.730992	-1.311924
H	-4.583901	1.665465	-0.126453
H	-4.561537	2.113365	-1.830648
H	-4.454693	0.418348	-1.378776
H	2.662452	2.085495	1.356623
H	3.107556	-0.653351	-1.936111

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	1.884419
Cl2	C13	1.720347
S3	C8	1.842305
S3	P4	2.056307
P4	O5	1.628635
P4	O7	1.479776
P4	O6	1.588075
O5	C11	1.369126
O6	C12	1.445820
C8	C9	1.517931
C8	H19	1.089276
C8	H20	1.089433
C9	C10	1.518005
C9	H22	1.092860
C9	H21	1.093867
C10	H25	1.090774
C10	H23	1.091052
C10	H24	1.090375
C11	C13	1.390623
C11	C14	1.384897
C12	H26	1.088427
C12	C15	1.507868
C12	H27	1.091040
C13	C16	1.385523
C14	C17	1.385965
C14	H28	1.082053
C15	H29	1.089999
C15	H30	1.090672
C15	H31	1.090295
C16	H32	1.081726
C16	C18	1.386451
C17	H33	1.081489
C17	C18	1.386402

Solvation input


CPCM Dielectric	-0.02002268Eh
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	-4428.06495659	Eh
Nuclear Repulsion	2225.19699417	Eh
Electronic Energy	-6653.26195075	Eh
One Electron Energy	-10563.06107527	Eh
Two Electron Energy	3909.79912452	Eh
Potential Energy	-8847.48763354	Eh
Kinetic Energy	4419.42267695	Eh
Virial Ratio	2.00195552
Dispersion correction	-0.017115105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.42646	81.50258	-0.92387
y	-30.46412	30.25028	-0.21384
z	-5.64427	5.42831	-0.21596
μ [Debye]			2.47210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06495659	Eh
Final Single Point Energy	-4428.08207169
CPCM Dielectric	-0.02002268	Eh
Nuclear Repulsion	2225.19699417	Eh
Dispersion correction	-0.017115105	Eh

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