Halfenprox_CONF20_octanol

Title:	Halfenprox_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460282
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF20_octanol
Br	2.494225	-1.520839	1.272316
F	3.789344	-1.958676	-1.034613
F	2.605815	-3.626959	-0.388161
O	-3.336511	0.136765	1.353579
O	1.680079	-1.861975	-1.368912
O	0.305064	2.622173	-1.283798
C	-3.915415	-1.466228	-0.340398
C	-4.136549	-0.054124	0.210232
C	-2.429001	-1.650986	-0.625689
C	-4.717403	-1.588588	-1.640602
C	-4.455788	-2.491359	0.656212
C	-1.664997	-2.639210	-0.017247
C	-1.771490	-0.791529	-1.509359
C	-3.316052	1.462409	1.823983
C	-0.298557	-2.764878	-0.243962
C	-0.409502	-0.880214	-1.731975
C	0.325873	-1.859232	-1.082179
C	-2.666774	2.415820	0.851520
C	-1.427682	2.101561	0.299659
C	-3.314498	3.581172	0.458557
C	-0.860325	2.947167	-0.641442
C	-2.730488	4.428880	-0.472598
C	-1.499679	4.117094	-1.028420
C	2.611741	-2.291382	-0.516924
C	1.454677	2.382351	-0.588765
C	1.668502	2.814804	0.713762
C	2.458353	1.714476	-1.282796
C	2.896404	2.568578	1.315109
C	3.680295	1.487570	-0.671525
C	3.906628	1.910351	0.631415
H	-3.896814	0.684320	-0.565262
H	-5.200653	0.080245	0.455551
H	-4.401005	-0.865444	-2.393531
H	-4.608074	-2.584968	-2.071452
H	-5.781037	-1.424223	-1.454367
H	-4.364261	-3.510183	0.275385
H	-5.517506	-2.307161	0.830422
H	-3.954772	-2.450695	1.623910
H	-2.120677	-3.346519	0.661480
H	-2.318524	-0.012165	-2.024833
H	-4.327967	1.816614	2.062119
H	-2.755895	1.440519	2.762216
H	0.231303	-3.569224	0.245410
H	0.081015	-0.186565	-2.402681
H	-0.916605	1.190668	0.588840
H	-4.287432	3.819636	0.871335
H	-3.241060	5.333274	-0.777294
H	-1.044133	4.764270	-1.767300
H	0.901002	3.345521	1.262227
H	2.282865	1.388744	-2.300646
H	3.059318	2.906086	2.330772
H	4.459550	0.974926	-1.220132
H	4.858956	1.722735	1.109126

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	1.951647
F2	C24	1.328700
F3	C24	1.341783
O4	C8	1.408454
O4	C14	1.406780
O5	C17	1.384232
O5	C24	1.333517
O6	C25	1.364623
O6	C21	1.369808
C7	C8	1.531709
C7	C11	1.528440
C7	C9	1.524780
C7	C10	1.532543
C8	H31	1.097344
C8	H32	1.100252
C9	C13	1.397090
C9	C12	1.389421
C10	H33	1.090847
C10	H35	1.092253
C10	H34	1.091035
C11	H38	1.090463
C11	H37	1.091569
C11	H36	1.091517
C12	H39	1.081018
C12	C15	1.390809
C13	H40	1.082759
C13	C16	1.382908
C14	C18	1.508721
C14	H42	1.092948
C14	H41	1.098245
C15	H43	1.080375
C15	C17	1.383009
C16	H44	1.082406
C16	C17	1.386177
C18	C20	1.389968
C18	C19	1.392357
C19	C21	1.386584
C19	H45	1.083767
C20	C22	1.388066
C20	H46	1.083444
C21	C23	1.388256
C22	C23	1.386016
C22	H47	1.082336
C23	H48	1.082729
C25	C27	1.391079
C25	C26	1.388997
C26	C28	1.389240
C26	H49	1.082373
C27	C29	1.385020
C27	H50	1.083012
C28	C30	1.386093
C28	H51	1.082601
C29	C30	1.388389
C29	H52	1.082133
C30	H53	1.081821

Solvation input


CPCM Dielectric	-0.02159801Eh
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	-3928.11357847	Eh
Nuclear Repulsion	3679.67165939	Eh
Electronic Energy	-7607.78523786	Eh
One Electron Energy	-12757.00791624	Eh
Two Electron Energy	5149.22267839	Eh
Potential Energy	-7846.88976934	Eh
Kinetic Energy	3918.77619087	Eh
Virial Ratio	2.00238273
Dispersion correction	-0.034286672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.50100	67.57174	-1.92926
y	28.35406	-27.64624	0.70783
z	-12.00293	12.30643	0.30350
μ [Debye]			5.28008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11357847	Eh
Final Single Point Energy	-3928.14786514
CPCM Dielectric	-0.02159801	Eh
Nuclear Repulsion	3679.67165939	Eh
Dispersion correction	-0.034286672	Eh

Report data

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