Profenofos_CONF717_octanol

Title:	Profenofos_CONF717_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395459
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_CONF717_octanol
Br	4.545660	1.267786	-0.357188
Cl	-0.226835	1.379466	2.394597
S	-3.876104	-1.204856	0.475151
P	-2.214454	-0.386847	-0.423573
O	-1.019648	-0.807838	0.608093
O	-2.382314	1.163889	-0.136812
O	-1.962132	-0.787662	-1.826731
C	-3.919403	-2.840007	-0.355852
C	-2.851881	-3.814173	0.104609
C	-3.009936	-5.157308	-0.591728
C	0.246777	-0.340223	0.374106
C	-2.358437	2.163979	-1.183929
C	0.747551	0.697570	1.151755
C	1.041764	-0.903790	-0.610629
C	-0.949698	2.593082	-1.504360
C	2.031146	1.179683	0.944448
C	2.325734	-0.433215	-0.829421
C	2.805167	0.612569	-0.055873
H	-3.891479	-2.680084	-1.433240
H	-4.915079	-3.215698	-0.112330
H	-1.858725	-3.413771	-0.107410
H	-2.916298	-3.941242	1.186878
H	-3.989806	-5.597064	-0.397764
H	-2.897260	-5.060138	-1.672620
H	-2.257158	-5.865780	-0.244865
H	-2.871381	1.790135	-2.070812
H	-2.940145	2.995142	-0.788899
H	0.665711	-1.727631	-1.201796
H	-0.438488	2.984333	-0.625111
H	-0.358557	1.776524	-1.920314
H	-0.983816	3.388671	-2.250043
H	2.402876	1.989436	1.557895
H	2.930678	-0.886911	-1.602335

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	1.883989
Cl2	C13	1.720194
S3	P4	2.058622
S3	C8	1.834710
P4	O6	1.585935
P4	O7	1.480936
P4	O5	1.633747
O5	C11	1.370126
O6	C12	1.448173
C8	H19	1.089550
C8	H20	1.091704
C8	C9	1.516782
C9	H21	1.091619
C9	H22	1.091605
C9	C10	1.521144
C10	H25	1.090377
C10	H24	1.091085
C10	H23	1.091399
C11	C13	1.390154
C11	C14	1.385393
C12	H27	1.088699
C12	H26	1.090611
C12	C15	1.507100
C13	C16	1.386732
C14	C17	1.384879
C14	H28	1.081484
C15	H29	1.089721
C15	H30	1.090519
C15	H31	1.090949
C16	H32	1.081758
C16	C18	1.386135
C17	C18	1.386325
C17	H33	1.081292

Solvation input


CPCM Dielectric	-0.01968062Eh
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	-4428.06672718	Eh
Nuclear Repulsion	2254.14977854	Eh
Electronic Energy	-6682.21650572	Eh
One Electron Energy	-10620.64638377	Eh
Two Electron Energy	3938.42987805	Eh
Potential Energy	-8847.48347154	Eh
Kinetic Energy	4419.41674437	Eh
Virial Ratio	2.00195727
Dispersion correction	-0.018236176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.74190	62.38883	-0.35306
y	-29.63395	29.41034	-0.22361
z	-10.47420	10.13668	-0.33752
μ [Debye]			1.36543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06672718	Eh
Final Single Point Energy	-4428.08496335
CPCM Dielectric	-0.01968062	Eh
Nuclear Repulsion	2254.14977854	Eh
Dispersion correction	-0.018236176	Eh

Report data

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