Profenofos_CONF832_octanol

Title:	Profenofos_CONF832_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395394
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_CONF832_octanol
Br	4.795249	-0.449385	0.027050
Cl	-0.026350	1.055907	2.228933
S	-2.233169	-0.910822	0.301764
P	-2.085298	0.575534	-1.124614
O	-0.869820	1.479958	-0.528124
O	-3.294118	1.585674	-0.986647
O	-1.918993	0.103241	-2.512443
C	-3.344858	-2.056756	-0.616243
C	-3.835795	-3.145694	0.321410
C	-2.733716	-4.029794	0.882134
C	0.407125	1.005692	-0.428364
C	-3.774363	2.109039	0.272734
C	0.943990	0.781434	0.833966
C	1.185446	0.791923	-1.553257
C	-5.096675	1.483510	0.632642
C	2.252310	0.349728	0.980417
C	2.493866	0.356590	-1.423577
C	3.014895	0.137651	-0.157584
H	-2.787285	-2.479256	-1.451267
H	-4.187771	-1.489565	-1.010382
H	-4.419132	-2.702914	1.132060
H	-4.533356	-3.755816	-0.257799
H	-2.135352	-4.471490	0.083217
H	-2.054985	-3.481910	1.538801
H	-3.155860	-4.845713	1.469479
H	-3.040329	1.954682	1.066312
H	-3.873862	3.184319	0.126189
H	0.778223	0.984292	-2.536967
H	-4.996592	0.417134	0.836510
H	-5.481333	1.959532	1.535451
H	-5.834474	1.621260	-0.157900
H	2.652959	0.182965	1.971466
H	3.088411	0.197734	-2.312700

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	1.883709
Cl2	C13	1.721287
S3	P4	2.065351
S3	C8	1.841672
P4	O5	1.628241
P4	O7	1.475394
P4	O6	1.581349
O5	C11	1.365822
O6	C12	1.445886
C8	C9	1.518551
C8	H19	1.089339
C8	H20	1.089749
C9	H21	1.092469
C9	C10	1.520073
C9	H22	1.092851
C10	H25	1.090369
C10	H23	1.091514
C10	H24	1.091817
C11	C13	1.389961
C11	C14	1.384509
C12	C15	1.506429
C12	H26	1.091970
C12	H27	1.089772
C13	C16	1.385467
C14	C17	1.385025
C14	H28	1.081907
C15	H29	1.090292
C15	H30	1.090698
C15	H31	1.090082
C16	H32	1.081900
C16	C18	1.386203
C17	H33	1.081323
C17	C18	1.386414

Solvation input


CPCM Dielectric	-0.02201789Eh
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	-4428.06678660	Eh
Nuclear Repulsion	2241.06302499	Eh
Electronic Energy	-6669.12981158	Eh
One Electron Energy	-10594.21681906	Eh
Two Electron Energy	3925.08700748	Eh
Potential Energy	-8847.48988705	Eh
Kinetic Energy	4419.42310045	Eh
Virial Ratio	2.00195584
Dispersion correction	-0.016675220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-80.20398	79.01262	-1.19135
y	-9.63340	9.36176	-0.27164
z	-0.33469	1.62177	1.28708
μ [Debye]			4.51101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0667866	Eh
Final Single Point Energy	-4428.08346182
CPCM Dielectric	-0.02201789	Eh
Nuclear Repulsion	2241.06302499	Eh
Dispersion correction	-0.016675220	Eh

Report data

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