Halfenprox_CONF16_octanol

Title:	Halfenprox_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418907
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_CONF16_octanol
Br	3.811544	-2.244097	1.008755
F	1.407961	-3.163792	1.748930
F	1.704429	-1.082597	2.181579
O	-3.959343	1.292367	-1.185069
O	1.377838	-1.706217	0.070805
O	1.066642	1.573598	0.350525
C	-4.166473	-1.111605	-1.170282
C	-4.633356	0.217893	-0.568953
C	-2.690784	-1.295224	-0.836895
C	-4.434982	-1.120986	-2.675363
C	-4.999803	-2.230231	-0.534902
C	-1.685310	-1.243561	-1.797416
C	-2.291863	-1.480484	0.485826
C	-3.729868	2.402632	-0.346126
C	-0.347880	-1.387237	-1.457853
C	-0.962330	-1.622903	0.853212
C	0.007627	-1.580349	-0.135700
C	-2.551402	2.184659	0.568013
C	-1.287420	2.003478	0.009605
C	-2.707218	2.123376	1.947064
C	-0.191948	1.794139	0.832943
C	-1.605311	1.896357	2.762914
C	-0.344453	1.737912	2.214050
C	1.906411	-2.025864	1.252373
C	1.513301	2.200577	-0.778357
C	1.242751	3.537809	-1.046116
C	2.323263	1.460848	-1.629707
C	1.780641	4.123657	-2.182931
C	2.863449	2.063676	-2.756332
C	2.589906	3.393547	-3.043178
H	-5.718083	0.324749	-0.712330
H	-4.458911	0.204533	0.513968
H	-4.134205	-2.069033	-3.125264
H	-5.504196	-0.998746	-2.859002
H	-3.922354	-0.322221	-3.210988
H	-4.678014	-3.208262	-0.895671
H	-6.054411	-2.113889	-0.792842
H	-4.933025	-2.239958	0.553734
H	-1.925069	-1.091941	-2.840643
H	-3.028605	-1.510402	1.278385
H	-3.534931	3.251112	-1.006573
H	-4.621551	2.654019	0.241366
H	0.415381	-1.347123	-2.224849
H	-0.736926	-1.753277	1.901290
H	-1.169106	2.030821	-1.067418
H	-3.688628	2.256243	2.386001
H	-1.728130	1.847752	3.837277
H	0.517754	1.572262	2.847403
H	0.623945	4.123598	-0.378058
H	2.538650	0.424162	-1.405098
H	1.566962	5.164131	-2.391554
H	3.498043	1.484067	-3.414377
H	3.006898	3.858792	-3.926529

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	1.933005
F2	C24	1.337872
F3	C24	1.339393
O4	C14	1.410380
O4	C8	1.410102
O5	C24	1.333292
O5	C17	1.391390
O6	C25	1.366375
O6	C21	1.365802
C7	C10	1.528873
C7	C11	1.532798
C7	C9	1.523982
C7	C8	1.532038
C8	H32	1.096963
C8	H31	1.099367
C9	C13	1.393933
C9	C12	1.391491
C10	H35	1.089820
C10	H33	1.091637
C10	H34	1.091735
C11	H36	1.090984
C11	H37	1.091910
C11	H38	1.090726
C12	H39	1.081108
C12	C15	1.387323
C13	H40	1.082513
C13	C16	1.386692
C14	H41	1.092753
C14	H42	1.097015
C14	C18	1.507297
C15	H43	1.082802
C15	C17	1.382666
C16	H44	1.079941
C16	C17	1.385848
C18	C19	1.393663
C18	C20	1.389178
C19	C21	1.386278
C19	H45	1.083847
C20	H46	1.083275
C20	C22	1.389729
C21	C23	1.390639
C22	H47	1.082452
C22	C23	1.384240
C23	H48	1.082579
C25	C26	1.390353
C25	C27	1.388537
C26	H49	1.082761
C26	C28	1.387405
C27	H50	1.082386
C27	C29	1.387259
C28	C30	1.388523
C28	H51	1.082483
C29	C30	1.387683
C29	H52	1.082441
C30	H53	1.081963

Solvation input


CPCM Dielectric	-0.02303435Eh
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	-3928.11237977	Eh
Nuclear Repulsion	3645.34961200	Eh
Electronic Energy	-7573.46199178	Eh
One Electron Energy	-12688.81601534	Eh
Two Electron Energy	5115.35402356	Eh
Potential Energy	-7846.90372425	Eh
Kinetic Energy	3918.79134447	Eh
Virial Ratio	2.00237855
Dispersion correction	-0.034856455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.98005	81.33890	-1.64115
y	37.34691	-36.80808	0.53884
z	-28.80451	28.71359	-0.09093
μ [Debye]			4.39663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11237977	Eh
Final Single Point Energy	-3928.14723623
CPCM Dielectric	-0.02303435	Eh
Nuclear Repulsion	3645.349612	Eh
Dispersion correction	-0.034856455	Eh

Report data

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