Halfenprox_CONF395_octanol

Title:	Halfenprox_CONF395_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418848
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_CONF395_octanol
Br	0.558898	-5.243993	0.500210
F	1.753393	-4.384030	2.744855
F	2.248506	-3.221347	1.013011
O	-3.104278	1.709682	0.019481
O	0.305894	-2.964136	2.063743
O	2.383458	3.509435	-1.157734
C	-3.520602	-0.308067	-1.223319
C	-3.067988	1.154507	-1.274857
C	-2.521548	-1.077506	-0.368563
C	-3.526121	-0.847707	-2.657546
C	-4.948129	-0.390252	-0.683233
C	-1.205020	-1.224626	-0.805651
C	-2.840318	-1.601667	0.880644
C	-2.315903	2.865942	0.168050
C	-0.236158	-1.851593	-0.040445
C	-1.890727	-2.248802	1.659331
C	-0.594055	-2.364631	1.195747
C	-0.846195	2.551371	0.294315
C	0.085488	3.203959	-0.501300
C	-0.413219	1.598846	1.215130
C	1.439999	2.919717	-0.361327
C	0.936192	1.311385	1.334022
C	1.873855	1.973620	0.552385
C	1.238916	-3.822806	1.656938
C	2.320312	4.854448	-1.397183
C	2.636272	5.287428	-2.677278
C	2.008752	5.768229	-0.397085
C	2.641251	6.646625	-2.956741
C	2.006707	7.123267	-0.694423
C	2.320299	7.569747	-1.971352
H	-2.057483	1.207325	-1.700420
H	-3.726811	1.719547	-1.950047
H	-4.248991	-0.303019	-3.267811
H	-2.555926	-0.756221	-3.147461
H	-3.807641	-1.901458	-2.675288
H	-5.304736	-1.421628	-0.662055
H	-5.619817	0.172124	-1.334340
H	-5.055485	0.018241	0.321212
H	-0.899650	-0.821875	-1.762834
H	-3.843952	-1.519463	1.274030
H	-2.479893	3.572704	-0.655362
H	-2.663303	3.358197	1.080064
H	0.774870	-1.902011	-0.418016
H	-2.161242	-2.652986	2.626623
H	-0.247936	3.929741	-1.234508
H	-1.129743	1.079222	1.839183
H	1.268776	0.569380	2.048364
H	2.929936	1.755374	0.648236
H	2.879715	4.564876	-3.446239
H	1.775143	5.434371	0.606309
H	2.889504	6.981684	-3.955625
H	1.763606	7.834261	0.084701
H	2.318495	8.628500	-2.194524

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	1.954537
F2	C24	1.327864
F3	C24	1.340025
O4	C14	1.407318
O4	C8	1.408846
O5	C24	1.331666
O5	C17	1.386626
O6	C25	1.367620
O6	C21	1.368264
C7	C8	1.531874
C7	C10	1.532400
C7	C11	1.528490
C7	C9	1.523402
C8	H31	1.097731
C8	H32	1.099636
C9	C13	1.391717
C9	C12	1.394968
C10	H34	1.090718
C10	H35	1.090853
C10	H33	1.091627
C11	H36	1.091491
C11	H37	1.091500
C11	H38	1.089634
C12	H39	1.082432
C12	C15	1.384674
C13	H40	1.081106
C13	C16	1.388114
C14	C18	1.508290
C14	H42	1.093056
C14	H41	1.097457
C15	H43	1.080407
C15	C17	1.385449
C16	H44	1.082680
C16	C17	1.381913
C18	C20	1.393798
C18	C19	1.388131
C19	C21	1.391074
C19	H45	1.084216
C20	C22	1.384803
C20	H46	1.082986
C21	C23	1.384991
C22	H47	1.082344
C22	C23	1.388785
C23	H48	1.082648
C25	C27	1.390058
C25	C26	1.387784
C26	C28	1.387639
C26	H49	1.082888
C27	H50	1.082975
C27	C29	1.387279
C28	H51	1.082434
C28	C30	1.387860
C29	H52	1.082425
C29	C30	1.388608
C30	H53	1.082020

Solvation input


CPCM Dielectric	-0.02275094Eh
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	-3928.11476048	Eh
Nuclear Repulsion	3399.21650591	Eh
Electronic Energy	-7327.33126639	Eh
One Electron Energy	-12195.46340803	Eh
Two Electron Energy	4868.13214164	Eh
Potential Energy	-7846.92094272	Eh
Kinetic Energy	3918.80618224	Eh
Virial Ratio	2.00237536
Dispersion correction	-0.029786429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.93818	34.75873	-1.17945
y	93.26811	-91.89670	1.37140
z	-24.87009	23.93255	-0.93755
μ [Debye]			5.17857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11476048	Eh
Final Single Point Energy	-3928.14454691
CPCM Dielectric	-0.02275094	Eh
Nuclear Repulsion	3399.21650591	Eh
Dispersion correction	-0.029786429	Eh

Report data

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