Halfenprox_CONF34_octanol

Title:	Halfenprox_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412044
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_CONF34_octanol
Br	3.868177	-1.848699	-0.195559
F	1.727115	-0.937753	-1.541484
F	1.929183	-3.075292	-1.554393
O	-4.286495	0.434668	-0.848013
O	1.258805	-2.069004	0.313183
O	0.448001	1.412057	0.442258
C	-4.431094	-1.579221	0.461722
C	-4.715113	-0.074751	0.393392
C	-2.921190	-1.775890	0.387633
C	-5.170340	-2.301440	-0.666211
C	-4.988857	-2.093406	1.792802
C	-2.276538	-2.161285	-0.782221
C	-2.113348	-1.494389	1.490806
C	-4.196285	1.834394	-0.894510
C	-0.892720	-2.269606	-0.869709
C	-0.734613	-1.587375	1.427230
C	-0.127342	-1.974895	0.244266
C	-2.987172	2.380674	-0.174448
C	-1.786587	1.679238	-0.191400
C	-3.048597	3.609378	0.473838
C	-0.670226	2.194795	0.450450
C	-1.922942	4.121218	1.103696
C	-0.727340	3.418336	1.108383
C	2.030753	-1.988652	-0.774538
C	1.692386	1.978444	0.453457
C	2.040640	2.997786	-0.425067
C	2.623615	1.456190	1.337768
C	3.333756	3.498481	-0.402556
C	3.917462	1.958362	1.341111
C	4.276685	2.984118	0.478636
H	-5.792962	0.102148	0.524887
H	-4.205146	0.427546	1.226445
H	-6.246718	-2.160049	-0.551126
H	-4.905943	-1.942848	-1.660360
H	-4.977210	-3.375680	-0.638663
H	-4.608872	-1.542825	2.654078
H	-4.746611	-3.147230	1.937219
H	-6.076292	-1.999736	1.808832
H	-2.844750	-2.393606	-1.671996
H	-2.552309	-1.177847	2.427635
H	-4.138125	2.103122	-1.953216
H	-5.104527	2.310118	-0.500729
H	-0.467510	-2.589249	-1.810035
H	-0.132468	-1.356330	2.296657
H	-1.707453	0.724586	-0.697985
H	-3.979141	4.163980	0.494220
H	-1.977324	5.074101	1.614510
H	0.135664	3.820212	1.623783
H	1.316237	3.396596	-1.124473
H	2.339911	0.659200	2.013385
H	3.605600	4.293078	-1.085619
H	4.644390	1.545269	2.028423
H	5.284565	3.377944	0.487696

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	1.931562
F2	C24	1.335961
F3	C24	1.341371
O4	C14	1.403400
O4	C8	1.408654
O5	C17	1.391046
O5	C24	1.336225
O6	C21	1.364983
O6	C25	1.367265
C7	C9	1.524460
C7	C11	1.532077
C7	C10	1.529810
C7	C8	1.532568
C8	H32	1.098338
C8	H31	1.100156
C9	C13	1.396009
C9	C12	1.390203
C10	H34	1.089416
C10	H33	1.091708
C10	H35	1.091810
C11	H36	1.090562
C11	H38	1.091580
C11	H37	1.090910
C12	H39	1.080989
C12	C15	1.390805
C13	H40	1.081912
C13	C16	1.383329
C14	C18	1.509591
C14	H41	1.093826
C14	H42	1.098308
C15	H43	1.080365
C15	C17	1.383329
C16	H44	1.082527
C16	C17	1.385046
C18	C19	1.390577
C18	C20	1.390597
C19	C21	1.387095
C19	H45	1.083629
C20	H46	1.083472
C20	C22	1.387732
C21	C23	1.390392
C22	H47	1.082531
C22	C23	1.386914
C23	H48	1.082551
C25	C27	1.386341
C25	C26	1.390016
C26	C28	1.386849
C26	H49	1.083041
C27	C29	1.387886
C27	H50	1.082654
C28	C30	1.389311
C28	H51	1.082524
C29	C30	1.387472
C29	H52	1.082344
C30	H53	1.082129

Solvation input


CPCM Dielectric	-0.02240265Eh
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	-3928.11293600	Eh
Nuclear Repulsion	3608.44463012	Eh
Electronic Energy	-7536.55756612	Eh
One Electron Energy	-12615.21945142	Eh
Two Electron Energy	5078.66188531	Eh
Potential Energy	-7846.90378280	Eh
Kinetic Energy	3918.79084681	Eh
Virial Ratio	2.00237882
Dispersion correction	-0.033004761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.65126	82.36698	-1.28427
y	31.41656	-30.42329	0.99327
z	12.95268	-12.20327	0.74941
μ [Debye]			4.54517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.112936	Eh
Final Single Point Energy	-3928.14594076
CPCM Dielectric	-0.02240265	Eh
Nuclear Repulsion	3608.44463012	Eh
Dispersion correction	-0.033004761	Eh

Report data

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