Profenofos_CONF75_octanol

Title:	Profenofos_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395444
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_CONF75_octanol
Br	4.955802	0.046306	0.315421
Cl	0.264831	2.748895	1.300427
S	-2.072360	-1.847665	0.490348
P	-2.115620	-0.297381	-0.882732
O	-0.994100	0.706209	-0.266892
O	-3.423508	0.565458	-0.681227
O	-1.931764	-0.690905	-2.293691
C	-2.861748	-3.173453	-0.504532
C	-4.344901	-2.984141	-0.762391
C	-5.191227	-2.906483	0.495580
C	0.346173	0.492836	-0.177420
C	-3.935429	1.030304	0.588080
C	1.075145	1.421386	0.561449
C	1.014306	-0.563989	-0.778667
C	-3.790198	2.525701	0.698575
C	2.446335	1.299572	0.708593
C	2.385202	-0.701494	-0.630279
C	3.092606	0.228778	0.112223
H	-2.684391	-4.071343	0.090503
H	-2.299229	-3.282399	-1.430330
H	-4.511110	-2.104349	-1.388107
H	-4.661724	-3.841013	-1.363892
H	-5.052537	-3.789651	1.122144
H	-4.946962	-2.030931	1.098730
H	-6.250288	-2.843278	0.243956
H	-4.983963	0.735512	0.611120
H	-3.433397	0.524780	1.415777
H	0.488624	-1.291949	-1.380518
H	-4.241032	2.854017	1.635958
H	-2.745288	2.833374	0.705225
H	-4.302119	3.040361	-0.114494
H	2.985370	2.038091	1.286357
H	2.879905	-1.537093	-1.105928

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	1.883105
Cl2	C13	1.721911
S3	P4	2.071376
S3	C8	1.835928
P4	O7	1.476303
P4	O5	1.626118
P4	O6	1.579768
O5	C11	1.360097
O6	C12	1.445436
C8	H19	1.091663
C8	C9	1.517258
C8	H20	1.088760
C9	H21	1.092328
C9	H22	1.093805
C9	C10	1.518153
C10	H25	1.090376
C10	H23	1.091697
C10	H24	1.090893
C11	C13	1.392671
C11	C14	1.387364
C12	H27	1.092096
C12	H26	1.089430
C12	C15	1.506490
C13	C16	1.384432
C14	C17	1.385743
C14	H28	1.080968
C15	H30	1.089286
C15	H29	1.090747
C15	H31	1.089963
C16	H32	1.081564
C16	C18	1.385613
C17	H33	1.081295
C17	C18	1.384607

Solvation input


CPCM Dielectric	-0.02109171Eh
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	-4428.06640310	Eh
Nuclear Repulsion	2220.64580508	Eh
Electronic Energy	-6648.71220817	Eh
One Electron Energy	-10553.09296518	Eh
Two Electron Energy	3904.38075700	Eh
Potential Energy	-8847.47274146	Eh
Kinetic Energy	4419.40633836	Eh
Virial Ratio	2.00195955
Dispersion correction	-0.017426972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.63820	84.39951	-1.23869
y	-15.69366	14.77929	-0.91437
z	-2.69854	4.10083	1.40228
μ [Debye]			5.29330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0664031	Eh
Final Single Point Energy	-4428.08383007
CPCM Dielectric	-0.02109171	Eh
Nuclear Repulsion	2220.64580508	Eh
Dispersion correction	-0.017426972	Eh

Report data

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