Halfenprox_CONF23_octanol

Title:	Halfenprox_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418892
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_CONF23_octanol
Br	2.428618	-3.362778	-0.993085
F	3.849693	-1.185337	-0.323287
F	2.517540	-0.860640	-1.976405
O	-4.303151	0.752912	-0.501287
O	1.779826	-0.903848	0.119885
O	0.414944	2.434620	-0.403881
C	-3.892991	-1.457912	0.365943
C	-4.472999	-0.065410	0.632850
C	-2.377518	-1.337638	0.245110
C	-4.534682	-2.059039	-0.885130
C	-4.268579	-2.345936	1.558353
C	-1.601885	-1.071409	1.376041
C	-1.708572	-1.436553	-0.969367
C	-4.405427	2.128721	-0.233856
C	-0.226735	-0.947889	1.304363
C	-0.328725	-1.290899	-1.071998
C	0.406749	-1.065176	0.077368
C	-3.122877	2.720130	0.296562
C	-1.903141	2.288676	-0.212256
C	-3.140211	3.726463	1.255841
C	-0.720363	2.872263	0.215100
C	-1.951225	4.309620	1.672939
C	-0.732769	3.897173	1.154612
C	2.621506	-1.425207	-0.766459
C	1.614772	2.329214	0.234709
C	1.745218	2.059757	1.591639
C	2.739413	2.425006	-0.576122
C	3.014610	1.890549	2.127932
C	3.999127	2.245651	-0.026992
C	4.145003	1.980101	1.328180
H	-5.542159	-0.155503	0.874099
H	-3.982831	0.370218	1.513817
H	-4.160225	-3.067168	-1.072607
H	-5.615042	-2.132764	-0.746725
H	-4.366259	-1.470106	-1.785956
H	-5.350927	-2.479580	1.604109
H	-3.957049	-1.925548	2.515369
H	-3.817329	-3.334870	1.466726
H	-2.066821	-0.961886	2.347167
H	-2.253536	-1.625161	-1.883611
H	-4.655591	2.612744	-1.182489
H	-5.231809	2.346359	0.454949
H	0.353878	-0.766010	2.199618
H	0.121747	-1.351723	-2.052017
H	-1.861287	1.506341	-0.960192
H	-4.081981	4.060268	1.674746
H	-1.969167	5.099790	2.412745
H	0.183007	4.374623	1.478514
H	0.877190	1.965748	2.230794
H	2.622252	2.630725	-1.632997
H	3.114289	1.677950	3.184700
H	4.870551	2.316551	-0.665204
H	5.129323	1.842042	1.755693

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	1.960292
F2	C24	1.327547
F3	C24	1.339221
O4	C8	1.408817
O4	C14	1.405286
O5	C17	1.383176
O5	C24	1.328851
O6	C25	1.363266
O6	C21	1.365134
C7	C8	1.531898
C7	C11	1.533458
C7	C9	1.525033
C7	C10	1.529152
C8	H32	1.098244
C8	H31	1.099737
C9	C13	1.390046
C9	C12	1.396957
C10	H33	1.091645
C10	H35	1.089356
C10	H34	1.091682
C11	H37	1.090714
C11	H36	1.091527
C11	H38	1.090877
C12	C15	1.382546
C12	H39	1.082241
C13	C16	1.391304
C13	H40	1.080926
C14	H42	1.097600
C14	C18	1.508656
C14	H41	1.093967
C15	C17	1.385848
C15	H43	1.082438
C16	C17	1.383082
C16	H44	1.080306
C18	C19	1.390253
C18	C20	1.390404
C19	H45	1.083147
C19	C21	1.386424
C20	C22	1.388427
C20	H46	1.083438
C21	C23	1.390423
C22	H47	1.082591
C22	C23	1.386871
C23	H48	1.082366
C25	C26	1.389562
C25	C27	1.389763
C26	C28	1.388379
C26	H49	1.082049
C27	C29	1.385854
C27	H50	1.083066
C28	C30	1.387592
C28	H51	1.082540
C29	H52	1.082461
C29	C30	1.388628
C30	H53	1.081995

Solvation input


CPCM Dielectric	-0.02337247Eh
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	-3928.11389782	Eh
Nuclear Repulsion	3645.23052804	Eh
Electronic Energy	-7573.34442585	Eh
One Electron Energy	-12688.61928452	Eh
Two Electron Energy	5115.27485867	Eh
Potential Energy	-7846.90173377	Eh
Kinetic Energy	3918.78783595	Eh
Virial Ratio	2.00237983
Dispersion correction	-0.034353950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.76258	66.12490	-1.63768
y	44.29633	-43.96344	0.33289
z	24.07505	-22.80022	1.27483
μ [Debye]			5.34262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11389782	Eh
Final Single Point Energy	-3928.14825177
CPCM Dielectric	-0.02337247	Eh
Nuclear Repulsion	3645.23052804	Eh
Dispersion correction	-0.034353950	Eh

Report data

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