Halfenprox_CONF566_octanol

Title:	Halfenprox_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460357
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_CONF566_octanol
Br	2.530889	-4.377235	2.068711
F	0.414094	-2.796332	2.544682
F	1.835822	-1.941655	1.194198
O	-3.646353	0.877685	0.267338
O	0.539508	-3.601285	0.473884
O	0.517655	4.883685	-0.626428
C	-3.869783	-0.619827	-1.595185
C	-3.662031	0.827221	-1.139627
C	-2.713695	-1.451912	-1.052896
C	-3.870911	-0.632136	-3.127809
C	-5.232605	-1.121386	-1.117279
C	-1.415305	-1.224200	-1.513676
C	-2.884684	-2.417834	-0.065038
C	-3.197698	2.105830	0.785978
C	-0.328120	-1.916988	-1.006947
C	-1.808257	-3.121438	0.458677
C	-0.538980	-2.858974	-0.016393
C	-1.714625	2.308617	0.601772
C	-1.232234	3.478387	0.032632
C	-0.814257	1.319739	0.993777
C	0.135277	3.674613	-0.121063
C	0.546428	1.521703	0.829358
C	1.037027	2.699163	0.279507
C	1.211117	-3.085161	1.509761
C	1.642386	5.011935	-1.393011
C	1.970386	4.108107	-2.396976
C	2.419826	6.140787	-1.176260
C	3.090999	4.345522	-3.180466
C	3.530090	6.371429	-1.975403
C	3.874179	5.473969	-2.976417
H	-2.722885	1.210597	-1.560425
H	-4.470113	1.458564	-1.537828
H	-2.952904	-0.226690	-3.554450
H	-3.993534	-1.647521	-3.507742
H	-4.699167	-0.033765	-3.512597
H	-5.419055	-2.144148	-1.450012
H	-6.021354	-0.494719	-1.537584
H	-5.346334	-1.098089	-0.033555
H	-1.229197	-0.481704	-2.279083
H	-3.868210	-2.639387	0.324938
H	-3.747129	2.949567	0.347702
H	-3.437307	2.091615	1.852353
H	0.665570	-1.728967	-1.392037
H	-1.968558	-3.873770	1.220349
H	-1.920431	4.250094	-0.293668
H	-1.170046	0.396266	1.434184
H	1.244580	0.755805	1.139896
H	2.104863	2.843424	0.175651
H	1.360471	3.231432	-2.576250
H	2.149843	6.836657	-0.391775
H	3.346604	3.642067	-3.962592
H	4.131487	7.255463	-1.807054
H	4.743009	5.653347	-3.595936

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	1.929684
F2	C24	1.337808
F3	C24	1.340687
O4	C14	1.406634
O4	C8	1.407957
O5	C17	1.398046
O5	C24	1.338090
O6	C25	1.367157
O6	C21	1.365087
C7	C11	1.528803
C7	C10	1.532674
C7	C9	1.524133
C7	C8	1.531222
C8	H32	1.100070
C8	H31	1.098200
C9	C13	1.392159
C9	C12	1.396420
C10	H34	1.091051
C10	H33	1.090480
C10	H35	1.091841
C11	H38	1.089924
C11	H37	1.091555
C11	H36	1.091566
C12	H39	1.082490
C12	C15	1.385172
C13	H40	1.080967
C13	C16	1.388536
C14	H42	1.093055
C14	C18	1.508164
C14	H41	1.098113
C15	H43	1.082158
C15	C17	1.383111
C16	H44	1.082517
C16	C17	1.380450
C18	C19	1.387438
C18	C20	1.393632
C19	H45	1.084259
C19	C21	1.390041
C20	H46	1.083211
C20	C22	1.385383
C21	C23	1.387484
C22	H47	1.081873
C22	C23	1.389041
C23	H48	1.082530
C25	C27	1.387696
C25	C26	1.390120
C26	H49	1.082910
C26	C28	1.387803
C27	H50	1.082840
C27	C29	1.387268
C28	H51	1.082545
C28	C30	1.388668
C29	H52	1.082375
C29	C30	1.387754
C30	H53	1.082056

Solvation input


CPCM Dielectric	-0.02286874Eh
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	-3928.11459583	Eh
Nuclear Repulsion	3378.60839549	Eh
Electronic Energy	-7306.72299132	Eh
One Electron Energy	-12154.23041677	Eh
Two Electron Energy	4847.50742546	Eh
Potential Energy	-7846.92641313	Eh
Kinetic Energy	3918.81181730	Eh
Virial Ratio	2.00237388
Dispersion correction	-0.029056251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.87599	56.26858	-0.60741
y	71.64052	-71.08628	0.55423
z	-47.32975	46.13931	-1.19045
μ [Debye]			3.67753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11459583	Eh
Final Single Point Energy	-3928.14365208
CPCM Dielectric	-0.02286874	Eh
Nuclear Repulsion	3378.60839549	Eh
Dispersion correction	-0.029056251	Eh

Report data

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