Profenofos_CONF183_octanol

Title:	Profenofos_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395521
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_CONF183_octanol
Br	4.439639	-0.973327	0.222316
Cl	-0.138738	1.225072	2.346462
S	-2.698058	-0.606996	0.608449
P	-2.236484	0.613632	-0.998236
O	-0.993961	1.518162	-0.445425
O	-3.340127	1.733901	-1.158664
O	-1.952176	-0.097993	-2.261218
C	-3.001320	-2.228780	-0.205274
C	-1.885220	-3.223271	0.061115
C	-0.531492	-2.835112	-0.507643
C	0.244884	0.956707	-0.310514
C	-4.232850	2.238218	-0.144213
C	0.767263	0.753607	0.961386
C	0.998456	0.613193	-1.421797
C	-3.534480	3.035666	0.928281
C	2.021255	0.186241	1.128383
C	2.251439	0.044338	-1.271116
C	2.747185	-0.175419	0.004928
H	-3.154329	-2.068931	-1.271026
H	-3.943841	-2.583458	0.210852
H	-1.803064	-3.400007	1.136428
H	-2.209642	-4.171739	-0.377514
H	-0.582758	-2.650135	-1.581375
H	-0.133177	-1.939589	-0.028976
H	0.192444	-3.634377	-0.345360
H	-4.934727	2.864811	-0.691588
H	-4.793523	1.404808	0.283226
H	0.612174	0.798349	-2.414574
H	-4.293232	3.477991	1.575181
H	-2.890136	2.423576	1.559571
H	-2.941649	3.847508	0.507047
H	2.408255	0.030799	2.126504
H	2.820928	-0.220185	-2.151611

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	1.883697
Cl2	C13	1.720916
S3	C8	1.839646
S3	P4	2.069884
P4	O7	1.477283
P4	O6	1.580749
P4	O5	1.633291
O5	C11	1.366810
O6	C12	1.442359
C8	H20	1.089634
C8	C9	1.518438
C8	H19	1.088481
C9	H21	1.092833
C9	H22	1.094183
C9	C10	1.518793
C10	H24	1.090751
C10	H25	1.090524
C10	H23	1.090754
C11	C13	1.389913
C11	C14	1.385937
C12	H27	1.091618
C12	H26	1.088517
C12	C15	1.507941
C13	C16	1.386466
C14	C17	1.384293
C14	H28	1.081251
C15	H31	1.089942
C15	H30	1.090119
C15	H29	1.090796
C16	C18	1.385613
C16	H32	1.081747
C17	H33	1.081463
C17	C18	1.386487

Solvation input


CPCM Dielectric	-0.01999871Eh
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	-4428.06385935	Eh
Nuclear Repulsion	2307.15741554	Eh
Electronic Energy	-6735.22127489	Eh
One Electron Energy	-10726.76918658	Eh
Two Electron Energy	3991.54791170	Eh
Potential Energy	-8847.48547567	Eh
Kinetic Energy	4419.42161632	Eh
Virial Ratio	2.00195551
Dispersion correction	-0.019542350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.23484	62.16016	-1.07468
y	1.43326	-1.63087	-0.19760
z	-5.88537	6.89506	1.00969
μ [Debye]			3.78160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06385935	Eh
Final Single Point Energy	-4428.0834017
CPCM Dielectric	-0.01999871	Eh
Nuclear Repulsion	2307.15741554	Eh
Dispersion correction	-0.019542350	Eh

Report data

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