Profenofos_CONF822_octanol

Title:	Profenofos_CONF822_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395400
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_CONF822_octanol
Br	4.790292	0.871677	-0.798318
Cl	0.775740	-1.817316	1.845548
S	-3.430899	-0.982069	1.069553
P	-2.169530	0.363718	0.151496
O	-0.884183	0.460869	1.145784
O	-2.835179	1.766337	0.480462
O	-1.783057	0.065519	-1.244342
C	-2.870704	-2.561260	0.317706
C	-3.521938	-2.865952	-1.017506
C	-3.053205	-4.212343	-1.549664
C	0.387284	0.570571	0.663139
C	-4.118224	2.190428	-0.034900
C	1.294397	-0.442783	0.946937
C	0.801772	1.673069	-0.066052
C	-4.114862	2.422159	-1.525473
C	2.610687	-0.356749	0.522452
C	2.111668	1.771166	-0.504611
C	3.005409	0.753240	-0.206931
H	-3.136145	-3.312743	1.062966
H	-1.782508	-2.556874	0.250759
H	-4.607891	-2.868331	-0.901702
H	-3.281873	-2.080214	-1.734535
H	-3.317046	-5.025685	-0.871514
H	-3.509885	-4.428690	-2.515966
H	-1.970605	-4.232001	-1.686397
H	-4.882959	1.463711	0.248498
H	-4.328111	3.115434	0.498848
H	0.104112	2.472015	-0.281973
H	-3.305851	3.088149	-1.826382
H	-4.036481	1.495266	-2.092112
H	-5.056977	2.897797	-1.801838
H	3.301368	-1.154912	0.758124
H	2.415351	2.640957	-1.071009

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	1.884031
Cl2	C13	1.722164
S3	C8	1.836556
S3	P4	2.060345
P4	O6	1.587025
P4	O5	1.627932
P4	O7	1.478732
O5	C11	1.364408
O6	C12	1.446256
C8	H19	1.091145
C8	C9	1.516487
C8	H20	1.090262
C9	H21	1.092113
C9	H22	1.090480
C9	C10	1.521733
C10	H24	1.090460
C10	H23	1.091341
C10	H25	1.091378
C11	C14	1.385288
C11	C13	1.389346
C12	C15	1.508482
C12	H27	1.088382
C12	H26	1.092361
C13	C16	1.385716
C14	H28	1.082435
C14	C17	1.384841
C15	H30	1.089199
C15	H31	1.090958
C15	H29	1.090224
C16	H32	1.081502
C16	C18	1.385598
C17	H33	1.081465
C17	C18	1.386925

Solvation input


CPCM Dielectric	-0.02079537Eh
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	-4428.06589531	Eh
Nuclear Repulsion	2216.81612256	Eh
Electronic Energy	-6644.88201787	Eh
One Electron Energy	-10546.26805470	Eh
Two Electron Energy	3901.38603683	Eh
Potential Energy	-8847.47999104	Eh
Kinetic Energy	4419.41409573	Eh
Virial Ratio	2.00195768
Dispersion correction	-0.016495286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.76740	77.33341	-1.43400
y	-13.88126	14.14267	0.26141
z	-6.48563	6.54581	0.06018
μ [Debye]			3.70815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06589531	Eh
Final Single Point Energy	-4428.0823906
CPCM Dielectric	-0.02079537	Eh
Nuclear Repulsion	2216.81612256	Eh
Dispersion correction	-0.016495286	Eh

Report data

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