Halfenprox_CONF33_octanol

Title:	Halfenprox_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF33_octanol
Br	3.869562	-1.882775	-0.125161
F	1.741722	-0.992737	-1.505898
F	1.940580	-3.131011	-1.478719
O	-4.286477	0.438249	-0.869676
O	1.254619	-2.088371	0.363941
O	0.447133	1.443639	0.391881
C	-4.433592	-1.563668	0.456160
C	-4.721284	-0.060799	0.374072
C	-2.923018	-1.758767	0.394798
C	-5.164955	-2.295030	-0.670994
C	-4.996826	-2.071604	1.787581
C	-2.120970	-1.431178	1.489822
C	-2.273148	-2.195647	-0.753626
C	-4.202678	1.838283	-0.928310
C	-0.742432	-1.533607	1.440366
C	-0.889388	-2.315967	-0.826121
C	-0.130945	-1.979100	0.280221
C	-2.995253	2.393553	-0.212942
C	-1.790207	1.700002	-0.236352
C	-3.062182	3.620329	0.438332
C	-0.674813	2.221411	0.401811
C	-1.936604	4.139135	1.062923
C	-0.736314	3.444459	1.060301
C	2.035996	-2.030258	-0.717032
C	1.688977	2.016194	0.381666
C	2.020652	3.030821	-0.508620
C	2.634277	1.503360	1.256769
C	3.312830	3.534519	-0.509325
C	3.926425	2.009391	1.237627
C	4.270033	3.028959	0.361406
H	-5.800209	0.114526	0.497084
H	-4.217855	0.450964	1.205283
H	-4.974896	-3.369197	-0.631879
H	-6.241823	-2.150157	-0.565997
H	-4.891282	-1.945925	-1.665877
H	-4.761043	-3.126792	1.933304
H	-6.083608	-1.971257	1.802466
H	-4.612954	-1.522994	2.648346
H	-2.565568	-1.072318	2.408785
H	-2.837047	-2.462374	-1.636531
H	-4.145509	2.098539	-1.989177
H	-5.112937	2.312913	-0.538233
H	-0.143127	-1.266838	2.301620
H	-0.457194	-2.678810	-1.747422
H	-1.708404	0.746151	-0.743998
H	-3.996183	4.168835	0.464182
H	-1.994815	5.091347	1.574588
H	0.127423	3.850093	1.571678
H	1.284173	3.421870	-1.199820
H	2.360883	0.710102	1.941115
H	3.572629	4.324590	-1.202172
H	4.665214	1.604611	1.917264
H	5.276992	3.425117	0.352201

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	C24	1.932363
F2	C24	1.336172
F3	C24	1.341987
O4	C14	1.403765
O4	C8	1.408906
O5	C17	1.392385
O5	C24	1.335077
O6	C25	1.367516
O6	C21	1.365207
C7	C9	1.524356
C7	C11	1.532290
C7	C10	1.529790
C7	C8	1.532358
C8	H32	1.098296
C8	H31	1.099977
C9	C12	1.396307
C9	C13	1.389990
C10	H35	1.089295
C10	H34	1.091631
C10	H33	1.091553
C11	H38	1.090526
C11	H37	1.091506
C11	H36	1.090986
C12	H39	1.082100
C12	C15	1.383223
C13	H40	1.081040
C13	C16	1.390872
C14	C18	1.509288
C14	H41	1.093819
C14	H42	1.098183
C15	H43	1.082631
C15	C17	1.385033
C16	H44	1.080390
C16	C17	1.383007
C18	C19	1.390574
C18	C20	1.390545
C19	C21	1.386803
C19	H45	1.083618
C20	H46	1.083460
C20	C22	1.387876
C21	C23	1.390409
C22	H47	1.082542
C22	C23	1.386823
C23	H48	1.082630
C25	C27	1.386505
C25	C26	1.389995
C26	H49	1.083087
C26	C28	1.386880
C27	C29	1.387833
C27	H50	1.082743
C28	H51	1.082472
C28	C30	1.389245
C29	H52	1.082387
C29	C30	1.387569
C30	H53	1.082124

Solvation input


CPCM Dielectric	-0.02255896Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11314644	Eh
Nuclear Repulsion	3603.08099055	Eh
Electronic Energy	-7531.19413699	Eh
One Electron Energy	-12604.48880961	Eh
Two Electron Energy	5073.29467262	Eh
Potential Energy	-7846.90230385	Eh
Kinetic Energy	3918.78915741	Eh
Virial Ratio	2.00237930
Dispersion correction	-0.032866796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.78073	82.46466	-1.31607
y	32.22514	-31.21269	1.01245
z	11.53480	-10.80475	0.73005
μ [Debye]			4.61045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11314644	Eh
Final Single Point Energy	-3928.14601323
CPCM Dielectric	-0.02255896	Eh
Nuclear Repulsion	3603.08099055	Eh
Dispersion correction	-0.032866796	Eh

Report data

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