Profenofos_CONF514_octanol

Title:	Profenofos_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395481
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_CONF514_octanol
Br	4.614638	2.013875	-0.801619
Cl	0.219953	1.447604	2.474694
S	-3.129514	-1.413865	1.250545
P	-1.661543	-1.289832	-0.196665
O	-0.469693	-0.773614	0.783104
O	-1.932134	-0.073780	-1.179639
O	-1.384294	-2.524292	-0.957107
C	-4.140103	-2.783869	0.572696
C	-4.955479	-2.423909	-0.654787
C	-5.820884	-3.597853	-1.090765
C	0.663736	-0.149752	0.352682
C	-2.363377	1.235261	-0.751312
C	1.122872	0.926946	1.103938
C	1.382096	-0.562989	-0.758859
C	-3.767052	1.493794	-1.233973
C	2.300628	1.574398	0.769706
C	2.553988	0.085546	-1.113207
C	3.006900	1.144889	-0.342935
H	-4.792386	-3.047413	1.407457
H	-3.486482	-3.636931	0.394002
H	-5.583132	-1.557750	-0.434734
H	-4.293832	-2.135051	-1.474473
H	-6.520540	-3.891086	-0.306084
H	-6.405422	-3.341358	-1.974664
H	-5.214515	-4.470527	-1.338913
H	-2.300324	1.335288	0.334892
H	-1.656570	1.943491	-1.183338
H	1.047944	-1.408564	-1.346112
H	-3.842258	1.389396	-2.316599
H	-4.482144	0.815551	-0.767339
H	-4.054122	2.513497	-0.975423
H	2.645974	2.401861	1.374603
H	3.100383	-0.254472	-1.982288

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	1.884237
Cl2	C13	1.722010
S3	C8	1.832397
S3	P4	2.065125
P4	O5	1.626940
P4	O6	1.586896
P4	O7	1.476154
O5	C11	1.363499
O6	C12	1.443268
C8	H20	1.089434
C8	H19	1.091675
C8	C9	1.516946
C9	H22	1.092292
C9	C10	1.522218
C9	H21	1.092064
C10	H23	1.091434
C10	H25	1.091247
C10	H24	1.090299
C11	C14	1.386481
C11	C13	1.390852
C12	H26	1.092621
C12	C15	1.506687
C12	H27	1.089868
C13	C16	1.384924
C14	C17	1.385457
C14	H28	1.082368
C15	H30	1.090467
C15	H29	1.090245
C15	H31	1.090436
C16	H32	1.081600
C16	C18	1.386098
C17	C18	1.385877
C17	H33	1.081416

Solvation input


CPCM Dielectric	-0.02137446Eh
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	-4428.06709156	Eh
Nuclear Repulsion	2210.43957471	Eh
Electronic Energy	-6638.50666628	Eh
One Electron Energy	-10532.59512463	Eh
Two Electron Energy	3894.08845836	Eh
Potential Energy	-8847.47959263	Eh
Kinetic Energy	4419.41250106	Eh
Virial Ratio	2.00195831
Dispersion correction	-0.017374913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.61023	83.14807	-1.46216
y	-32.17428	33.15240	0.97812
z	-5.60790	5.59636	-0.01153
μ [Debye]			4.47151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06709156	Eh
Final Single Point Energy	-4428.08446648
CPCM Dielectric	-0.02137446	Eh
Nuclear Repulsion	2210.43957471	Eh
Dispersion correction	-0.017374913	Eh

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