Profenofos_CONF97_octanol

Title:	Profenofos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395356
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_CONF97_octanol
Br	4.409945	-0.970010	0.006636
Cl	-0.178773	0.968600	2.349016
S	-3.033708	-0.484825	0.489710
P	-2.311322	0.743175	-1.016200
O	-1.031636	1.557601	-0.401741
O	-3.330045	1.937032	-1.167446
O	-2.001408	0.040666	-2.277443
C	-2.549830	-2.142236	-0.126363
C	-1.093168	-2.484982	0.120458
C	-0.796635	-3.926245	-0.266857
C	0.199486	0.975092	-0.323799
C	-4.221780	2.479477	-0.171994
C	0.725032	0.645120	0.920537
C	0.949828	0.740355	-1.465580
C	-3.507347	3.158979	0.969420
C	1.981922	0.069737	1.027355
C	2.205714	0.164979	-1.375062
C	2.707149	-0.174369	-0.127744
H	-2.822453	-2.221416	-1.177841
H	-3.206694	-2.814404	0.429636
H	-0.451303	-1.815058	-0.455566
H	-0.854099	-2.324214	1.173865
H	-0.991248	-4.104490	-1.325670
H	0.250129	-4.168032	-0.079520
H	-1.404686	-4.628465	0.306456
H	-4.834485	3.193521	-0.719497
H	-4.881986	1.686538	0.186145
H	0.558255	1.020944	-2.433760
H	-4.253790	3.638559	1.603968
H	-2.949147	2.463387	1.597204
H	-2.826325	3.932353	0.614182
H	2.372262	-0.183008	2.003965
H	2.773821	-0.011175	-2.278233

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	1.884308
Cl2	C13	1.721062
S3	P4	2.073063
S3	C8	1.833220
P4	O5	1.636596
P4	O7	1.476584
P4	O6	1.576695
O5	C11	1.364204
O6	C12	1.442346
C8	C9	1.516661
C8	H19	1.089128
C8	H20	1.091978
C9	H22	1.092093
C9	H21	1.092059
C9	C10	1.521573
C10	H24	1.090537
C10	H23	1.091206
C10	H25	1.091571
C11	C13	1.390486
C11	C14	1.386282
C12	H27	1.092194
C12	H26	1.088589
C12	C15	1.508298
C13	C16	1.386452
C14	C17	1.384377
C14	H28	1.081403
C15	H31	1.089996
C15	H30	1.090664
C15	H29	1.090791
C16	H32	1.081671
C16	C18	1.385567
C17	H33	1.081431
C17	C18	1.386505

Solvation input


CPCM Dielectric	-0.02032388Eh
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	-4428.06427157	Eh
Nuclear Repulsion	2296.86715167	Eh
Electronic Energy	-6724.93142324	Eh
One Electron Energy	-10705.90303124	Eh
Two Electron Energy	3980.97160800	Eh
Potential Energy	-8847.47884580	Eh
Kinetic Energy	4419.41457423	Eh
Virial Ratio	2.00195720
Dispersion correction	-0.019161866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.78943	60.05101	-0.73842
y	1.10670	-1.15797	-0.05126
z	-2.87107	3.96345	1.09237
μ [Debye]			3.35399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06427157	Eh
Final Single Point Energy	-4428.08343343
CPCM Dielectric	-0.02032388	Eh
Nuclear Repulsion	2296.86715167	Eh
Dispersion correction	-0.019161866	Eh

Report data

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