Profenofos_CONF53_octanol

Title:	Profenofos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395472
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_CONF53_octanol
Br	4.309398	-1.120721	0.044579
Cl	-0.251185	0.924200	2.335273
S	-2.904968	-0.623461	0.296883
P	-2.319497	0.800968	-1.089268
O	-1.044944	1.582991	-0.422135
O	-3.389879	1.958796	-1.067316
O	-2.049515	0.275341	-2.443032
C	-2.508132	-2.178799	-0.595474
C	-1.050860	-2.588377	-0.502367
C	-0.580043	-2.872747	0.913128
C	0.170312	0.966339	-0.333168
C	-4.243096	2.371710	0.018292
C	0.661700	0.595519	0.913897
C	0.940155	0.736593	-1.463654
C	-3.493307	2.958929	1.187739
C	1.896879	-0.022451	1.033833
C	2.176191	0.121341	-1.359656
C	2.638939	-0.264007	-0.110610
H	-2.842710	-2.081772	-1.626384
H	-3.152607	-2.917594	-0.115139
H	-0.940548	-3.490832	-1.110900
H	-0.419880	-1.830052	-0.971242
H	-1.151307	-3.687984	1.362000
H	0.471016	-3.163352	0.922524
H	-0.684547	-2.002084	1.561707
H	-4.901196	3.116234	-0.426109
H	-4.862360	1.526414	0.326206
H	0.579053	1.050470	-2.433475
H	-4.220556	3.364666	1.892130
H	-2.901356	2.218773	1.726133
H	-2.838328	3.773527	0.878896
H	2.257290	-0.309282	2.012538
H	2.759148	-0.050486	-2.254187

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	1.883740
Cl2	C13	1.720959
S3	P4	2.072001
S3	C8	1.836534
P4	O5	1.637410
P4	O7	1.477109
P4	O6	1.576948
O5	C11	1.365658
O6	C12	1.441188
C8	C9	1.516596
C8	H19	1.088178
C8	H20	1.091736
C9	C10	1.518605
C9	H22	1.092262
C9	H21	1.094032
C10	H24	1.090534
C10	H25	1.090702
C10	H23	1.091989
C11	C13	1.390734
C11	C14	1.386881
C12	H27	1.092165
C12	H26	1.088533
C12	C15	1.508183
C13	C16	1.386340
C14	C17	1.384607
C14	H28	1.081419
C15	H31	1.089932
C15	H30	1.090002
C15	H29	1.090725
C16	H32	1.081680
C16	C18	1.385190
C17	H33	1.081457
C17	C18	1.386631

Solvation input


CPCM Dielectric	-0.02012915Eh
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	-4428.06395115	Eh
Nuclear Repulsion	2325.68807360	Eh
Electronic Energy	-6753.75202475	Eh
One Electron Energy	-10763.45133932	Eh
Two Electron Energy	4009.69931457	Eh
Potential Energy	-8847.47954443	Eh
Kinetic Energy	4419.41559328	Eh
Virial Ratio	2.00195690
Dispersion correction	-0.020624748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.07141	58.42262	-0.64879
y	4.30106	-4.59892	-0.29786
z	-0.98712	2.05663	1.06952
μ [Debye]			3.26847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06395115	Eh
Final Single Point Energy	-4428.0845759
CPCM Dielectric	-0.02012915	Eh
Nuclear Repulsion	2325.6880736	Eh
Dispersion correction	-0.020624748	Eh

Report data

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