Profenofos_CONF187_octanol

Title:	Profenofos_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395519
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_CONF187_octanol
Br	4.316768	-1.062233	0.247066
Cl	-0.001874	1.799748	2.107809
S	-2.601901	-0.342547	0.779543
P	-2.302746	0.764345	-0.948662
O	-0.966658	1.662221	-0.657701
O	-3.393079	1.906159	-0.974218
O	-2.253051	-0.027991	-2.193185
C	-2.397402	-2.060241	0.171539
C	-0.947738	-2.495895	0.078669
C	-0.837711	-3.958444	-0.325984
C	0.237588	1.046159	-0.469753
C	-3.712459	2.752633	0.156221
C	0.802726	1.024623	0.800327
C	0.913956	0.463754	-1.529634
C	-5.149834	2.545490	0.554442
C	2.022098	0.403164	1.020367
C	2.134516	-0.157892	-1.326000
C	2.672318	-0.192845	-0.048899
H	-2.924841	-2.168674	-0.775210
H	-2.936551	-2.655256	0.911720
H	-0.419496	-1.874578	-0.647280
H	-0.458346	-2.339092	1.042727
H	0.207528	-4.265250	-0.380235
H	-1.336160	-4.612862	0.391770
H	-1.283846	-4.137424	-1.305624
H	-3.041529	2.557575	0.996562
H	-3.533098	3.776967	-0.168471
H	0.491240	0.502646	-2.524412
H	-5.329860	1.528375	0.902012
H	-5.394637	3.226431	1.370123
H	-5.827716	2.758375	-0.272244
H	2.443026	0.393022	2.016685
H	2.645157	-0.608344	-2.166099

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	1.883520
Cl2	C13	1.719799
S3	C8	1.833565
S3	P4	2.073981
P4	O5	1.635839
P4	O7	1.476179
P4	O6	1.578993
O5	C11	1.365674
O6	C12	1.447900
C8	H20	1.092059
C8	H19	1.089166
C8	C9	1.516557
C9	H22	1.092474
C9	H21	1.091823
C9	C10	1.521479
C10	H23	1.090687
C10	H25	1.091222
C10	H24	1.091735
C11	C13	1.390305
C11	C14	1.385647
C12	C15	1.505834
C12	H26	1.092871
C12	H27	1.089429
C13	C16	1.386181
C14	C17	1.384802
C14	H28	1.081566
C15	H29	1.089834
C15	H30	1.090387
C15	H31	1.090071
C16	H32	1.081634
C16	C18	1.386125
C17	C18	1.386160
C17	H33	1.081401

Solvation input


CPCM Dielectric	-0.02031820Eh
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	-4428.06604570	Eh
Nuclear Repulsion	2291.32226143	Eh
Electronic Energy	-6719.38830712	Eh
One Electron Energy	-10694.54825319	Eh
Two Electron Energy	3975.15994607	Eh
Potential Energy	-8847.48345446	Eh
Kinetic Energy	4419.41740876	Eh
Virial Ratio	2.00195696
Dispersion correction	-0.018725877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.13478	62.88686	-0.24792
y	-0.82691	0.77629	-0.05062
z	-5.04343	6.26622	1.22278
μ [Debye]			3.17392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0660457	Eh
Final Single Point Energy	-4428.08477157
CPCM Dielectric	-0.0203182	Eh
Nuclear Repulsion	2291.32226143	Eh
Dispersion correction	-0.018725877	Eh

Report data

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