Profenofos_CONF96_octanol

Title:	Profenofos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395357
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_CONF96_octanol
Br	4.410953	-0.967278	0.006342
Cl	-0.178098	0.972203	2.347516
S	-3.034812	-0.485201	0.492157
P	-2.312703	0.740080	-1.016189
O	-1.032696	1.555448	-0.403826
O	-3.330950	1.934181	-1.169140
O	-2.003343	0.034917	-2.276090
C	-2.552965	-2.143660	-0.122663
C	-1.095938	-2.486702	0.121586
C	-0.799857	-3.927414	-0.268128
C	0.198683	0.973638	-0.325479
C	-4.222597	2.477966	-0.174297
C	0.725147	0.646460	0.919204
C	0.948535	0.737203	-1.467223
C	-3.508042	3.157621	0.966964
C	1.982556	0.072285	1.026444
C	2.204913	0.162990	-1.376277
C	2.707352	-0.173451	-0.128578
H	-2.827785	-2.224084	-1.173465
H	-3.208945	-2.814833	0.435571
H	-0.454818	-1.816121	-0.454485
H	-0.855371	-2.327308	1.174853
H	0.247183	-4.169339	-0.082534
H	-1.407064	-4.630553	0.304938
H	-0.995834	-4.104075	-1.326951
H	-4.834519	3.192173	-0.722460
H	-4.883535	1.685762	0.184091
H	0.556217	1.015625	-2.435728
H	-2.826173	3.930148	0.611523
H	-4.254351	3.638295	1.600835
H	-2.950757	2.461994	1.595520
H	2.373647	-0.178176	2.003344
H	2.772675	-0.014444	-2.279411

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	1.884309
Cl2	C13	1.721056
S3	P4	2.073129
S3	C8	1.833212
P4	O5	1.636530
P4	O7	1.476587
P4	O6	1.576737
O5	C11	1.364161
O6	C12	1.442376
C8	C9	1.516662
C8	H19	1.089118
C8	H20	1.091974
C9	H22	1.092085
C9	H21	1.092049
C9	C10	1.521576
C10	H23	1.090535
C10	H25	1.091202
C10	H24	1.091563
C11	C13	1.390484
C11	C14	1.386275
C12	H27	1.092185
C12	H26	1.088588
C12	C15	1.508309
C13	C16	1.386454
C14	C17	1.384369
C14	H28	1.081404
C15	H29	1.089992
C15	H31	1.090663
C15	H30	1.090787
C16	H32	1.081673
C16	C18	1.385565
C17	H33	1.081428
C17	C18	1.386503

Solvation input


CPCM Dielectric	-0.02031792Eh
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	-4428.06427817	Eh
Nuclear Repulsion	2296.71721726	Eh
Electronic Energy	-6724.78149542	Eh
One Electron Energy	-10705.60491621	Eh
Two Electron Energy	3980.82342079	Eh
Potential Energy	-8847.47892505	Eh
Kinetic Energy	4419.41464688	Eh
Virial Ratio	2.00195719
Dispersion correction	-0.019155637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.82298	60.08359	-0.73939
y	1.06081	-1.11003	-0.04923
z	-2.87449	3.96600	1.09150
μ [Debye]			3.35335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06427817	Eh
Final Single Point Energy	-4428.0834338
CPCM Dielectric	-0.02031792	Eh
Nuclear Repulsion	2296.71721726	Eh
Dispersion correction	-0.019155637	Eh

Report data

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