Halfenprox_CONF45_octanol

Title:	Halfenprox_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460340
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_CONF45_octanol
Br	4.170115	-2.612847	-0.747154
F	1.883238	-3.673525	0.168695
F	2.655142	-2.103508	1.403850
O	-3.956628	0.691025	-0.956457
O	1.713000	-1.572916	-0.540573
O	0.025213	2.772227	1.456582
C	-3.955711	-1.438176	0.145229
C	-4.369767	0.033395	0.219038
C	-2.443347	-1.509040	-0.036094
C	-4.715804	-2.126364	-0.988922
C	-4.361504	-2.104546	1.464251
C	-1.595498	-1.028262	0.963658
C	-1.851597	-2.010241	-1.191631
C	-4.213232	2.070066	-0.961392
C	-0.216226	-1.048825	0.829588
C	-0.472118	-2.051133	-1.341776
C	0.332218	-1.570382	-0.329272
C	-3.332732	2.856120	-0.019726
C	-2.030094	2.441107	0.238378
C	-3.814239	4.014864	0.580412
C	-1.226074	3.187510	1.088578
C	-2.997719	4.759407	1.418854
C	-1.697622	4.352668	1.676561
C	2.451851	-2.464356	0.127843
C	0.983049	2.427678	0.549981
C	0.920885	2.723580	-0.805896
C	2.097378	1.780179	1.076615
C	1.975664	2.348632	-1.629900
C	3.143364	1.422670	0.242970
C	3.087317	1.697620	-1.117684
H	-5.461739	0.101360	0.332818
H	-3.928130	0.499512	1.109620
H	-4.461116	-3.185657	-1.055445
H	-5.789296	-2.062623	-0.801715
H	-4.530496	-1.677299	-1.964586
H	-4.078682	-3.158201	1.469958
H	-5.443552	-2.052311	1.601768
H	-3.900094	-1.632267	2.332222
H	-2.007848	-0.611016	1.873927
H	-2.458190	-2.386540	-2.003307
H	-4.038158	2.408875	-1.986604
H	-5.267639	2.280861	-0.737099
H	0.406424	-0.644962	1.616310
H	-0.031247	-2.444388	-2.248900
H	-1.649206	1.532128	-0.211144
H	-4.833968	4.332694	0.397907
H	-3.377192	5.659981	1.884190
H	-1.058480	4.921334	2.340236
H	0.072023	3.242163	-1.231402
H	2.141276	1.567768	2.137800
H	1.920090	2.577308	-2.686595
H	4.008709	0.926123	0.662452
H	3.902287	1.410334	-1.768532

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	1.933934
F2	C24	1.336817
F3	C24	1.341541
O4	C8	1.408882
O4	C14	1.402720
O5	C24	1.336917
O5	C17	1.396858
O6	C25	1.363117
O6	C21	1.368797
C7	C8	1.530494
C7	C9	1.524842
C7	C11	1.532493
C7	C10	1.528935
C8	H31	1.099985
C8	H32	1.097927
C9	C13	1.391631
C9	C12	1.396245
C10	H33	1.091509
C10	H34	1.091556
C10	H35	1.089917
C11	H37	1.092002
C11	H36	1.090967
C11	H38	1.090560
C12	C15	1.385925
C12	H39	1.082920
C13	H40	1.080913
C13	C16	1.388228
C14	H42	1.098415
C14	H41	1.093847
C14	C18	1.509932
C15	H43	1.081540
C15	C17	1.384113
C16	C17	1.379580
C16	H44	1.082539
C18	C19	1.391301
C18	C20	1.390936
C19	H45	1.083231
C19	C21	1.387950
C20	C22	1.387096
C20	H46	1.083592
C21	C23	1.387687
C22	C23	1.386399
C22	H47	1.082391
C23	H48	1.082750
C25	C27	1.392238
C25	C26	1.389181
C26	H49	1.081920
C26	C28	1.390010
C27	C29	1.384508
C27	H50	1.083125
C28	H51	1.082583
C28	C30	1.386346
C29	C30	1.389287
C29	H52	1.082287
C30	H53	1.081810

Solvation input


CPCM Dielectric	-0.02272351Eh
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	-3928.11384993	Eh
Nuclear Repulsion	3569.29523554	Eh
Electronic Energy	-7497.40908546	Eh
One Electron Energy	-12536.29991676	Eh
Two Electron Energy	5038.89083129	Eh
Potential Energy	-7846.91023600	Eh
Kinetic Energy	3918.79638608	Eh
Virial Ratio	2.00237763
Dispersion correction	-0.033111557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.60096	87.61260	-1.98836
y	41.65314	-41.12033	0.53282
z	6.54321	-6.60362	-0.06041
μ [Debye]			5.23456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11384993	Eh
Final Single Point Energy	-3928.14696148
CPCM Dielectric	-0.02272351	Eh
Nuclear Repulsion	3569.29523554	Eh
Dispersion correction	-0.033111557	Eh

Report data

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