Profenofos_CONF10_octanol

Title:	Profenofos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395544
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_CONF10_octanol
Br	4.337977	-0.465586	1.249457
Cl	0.794392	0.145424	-2.919743
S	-2.560501	-1.016467	0.665667
P	-2.563393	0.787954	-0.344797
O	-1.065010	1.035123	-0.917478
O	-2.624198	1.876936	0.809018
O	-3.535036	0.903896	-1.449161
C	-3.033628	-2.162778	-0.689277
C	-1.979414	-2.367128	-1.761256
C	-0.669314	-2.940724	-1.251664
C	0.127603	0.693835	-0.365900
C	-3.859562	2.476463	1.262877
C	1.125499	0.258829	-1.234006
C	0.404870	0.786571	0.989828
C	-4.645587	1.571282	2.176756
C	2.381701	-0.082676	-0.762508
C	1.654373	0.437114	1.476729
C	2.633478	0.004618	0.597586
H	-3.975774	-1.815992	-1.110958
H	-3.239920	-3.097340	-0.163580
H	-2.416135	-3.051947	-2.494156
H	-1.805563	-1.432433	-2.297970
H	-0.196735	-2.292799	-0.512228
H	-0.821571	-3.916454	-0.785960
H	0.038069	-3.073722	-2.070447
H	-3.547712	3.378439	1.786431
H	-4.453165	2.780391	0.399421
H	-0.340927	1.145790	1.685830
H	-4.046904	1.234135	3.023215
H	-5.495261	2.130198	2.571225
H	-5.040097	0.697845	1.657732
H	3.140243	-0.414277	-1.458492
H	1.843519	0.515416	2.538539

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	1.884501
Cl2	C13	1.721686
S3	P4	2.068086
S3	C8	1.836777
P4	O7	1.475518
P4	O6	1.587724
P4	O5	1.623024
O5	C11	1.357587
O6	C12	1.446217
C8	H19	1.088905
C8	C9	1.517322
C8	H20	1.091934
C9	H22	1.091760
C9	H21	1.094004
C9	C10	1.518242
C10	H25	1.090176
C10	H24	1.091839
C10	H23	1.090827
C11	C14	1.386894
C11	C13	1.392349
C12	H26	1.088540
C12	H27	1.091006
C12	C15	1.507436
C13	C16	1.384550
C14	C17	1.385803
C14	H28	1.081513
C15	H29	1.090221
C15	H30	1.090843
C15	H31	1.089916
C16	C18	1.385954
C16	H32	1.081545
C17	H33	1.081364
C17	C18	1.385132

Solvation input


CPCM Dielectric	-0.02146655Eh
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	-4428.06579207	Eh
Nuclear Repulsion	2280.51406538	Eh
Electronic Energy	-6708.57985745	Eh
One Electron Energy	-10673.04274279	Eh
Two Electron Energy	3964.46288535	Eh
Potential Energy	-8847.47690545	Eh
Kinetic Energy	4419.41111338	Eh
Virial Ratio	2.00195833
Dispersion correction	-0.019358133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.54523	67.02707	-0.51816
y	-3.24104	2.75031	-0.49073
z	-4.75125	6.44233	1.69108
μ [Debye]			4.66547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06579207	Eh
Final Single Point Energy	-4428.0851502
CPCM Dielectric	-0.02146655	Eh
Nuclear Repulsion	2280.51406538	Eh
Dispersion correction	-0.019358133	Eh

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