Halfenprox_CONF313_octanol

Title:	Halfenprox_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460308
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_CONF313_octanol
Br	2.625279	-4.017574	0.461590
F	3.713705	-3.057821	-1.803861
F	1.811967	-4.007571	-2.092111
O	-3.368690	0.810741	-0.278587
O	1.965252	-1.946367	-1.266834
O	0.515444	4.014474	-0.747208
C	-2.754913	-0.530296	1.609402
C	-3.189068	0.854129	1.118428
C	-1.507079	-0.952839	0.840673
C	-3.910043	-1.516472	1.432277
C	-2.450644	-0.418588	3.106762
C	-0.293828	-0.292999	1.046792
C	-1.528061	-1.968744	-0.110469
C	-3.948097	1.956912	-0.836957
C	0.852455	-0.647634	0.355385
C	-0.393944	-2.332605	-0.825650
C	0.793106	-1.671227	-0.573974
C	-3.037022	3.159546	-0.872569
C	-1.658159	3.018041	-0.797127
C	-3.583563	4.432748	-1.017773
C	-0.847984	4.144882	-0.833297
C	-2.761319	5.545461	-1.094020
C	-1.382917	5.412093	-0.987648
C	2.492671	-3.170904	-1.296099
C	1.056111	3.491511	0.391654
C	0.410364	3.525796	1.622919
C	2.329127	2.944358	0.280049
C	1.046633	2.996098	2.737749
C	2.953217	2.426733	1.404442
C	2.314939	2.442100	2.638177
H	-4.125722	1.139824	1.618588
H	-2.436236	1.602120	1.400565
H	-4.256682	-1.591144	0.402029
H	-3.635263	-2.518465	1.765225
H	-4.760680	-1.195488	2.035166
H	-2.123228	-1.377545	3.510205
H	-3.345199	-0.118001	3.655251
H	-1.675415	0.316530	3.325430
H	-0.221899	0.515792	1.762700
H	-2.442291	-2.504935	-0.321925
H	-4.228602	1.690096	-1.860111
H	-4.878550	2.223516	-0.317265
H	1.785755	-0.131155	0.539791
H	-0.467219	-3.112952	-1.570384
H	-1.206742	2.037334	-0.698044
H	-4.659255	4.552951	-1.073667
H	-3.194692	6.529896	-1.214993
H	-0.734478	6.278442	-1.018938
H	-0.574003	3.963660	1.726878
H	2.824213	2.926294	-0.682968
H	0.539938	3.024373	3.694108
H	3.943977	2.000528	1.310976
H	2.802557	2.031167	3.512280

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	1.955481
F2	C24	1.327228
F3	C24	1.340524
O4	C8	1.409183
O4	C14	1.400428
O5	C17	1.389130
O5	C24	1.333611
O6	C25	1.364851
O6	C21	1.372353
C7	C8	1.531724
C7	C11	1.532040
C7	C10	1.529131
C7	C9	1.525312
C8	H32	1.098111
C8	H31	1.099592
C9	C13	1.391824
C9	C12	1.396371
C10	H33	1.089562
C10	H35	1.090912
C10	H34	1.091031
C11	H38	1.090502
C11	H36	1.090672
C11	H37	1.091523
C12	H39	1.082516
C12	C15	1.384837
C13	H40	1.080755
C13	C16	1.389280
C14	C18	1.509190
C14	H42	1.098590
C14	H41	1.093946
C15	C17	1.383826
C15	H43	1.082499
C16	C17	1.381973
C16	H44	1.081175
C18	C19	1.388156
C18	C20	1.393138
C19	H45	1.084150
C19	C21	1.388331
C20	H46	1.083829
C20	C22	1.385651
C21	C23	1.384125
C22	H47	1.082386
C22	C23	1.388918
C23	H48	1.082595
C25	C27	1.390109
C25	C26	1.390747
C26	H49	1.082364
C26	C28	1.388620
C27	C29	1.386248
C27	H50	1.082977
C28	H51	1.082664
C28	C30	1.387598
C29	C30	1.389150
C29	H52	1.082586
C30	H53	1.081986

Solvation input


CPCM Dielectric	-0.02243145Eh
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	-3928.11543632	Eh
Nuclear Repulsion	3506.55201414	Eh
Electronic Energy	-7434.66745046	Eh
One Electron Energy	-12410.10607433	Eh
Two Electron Energy	4975.43862387	Eh
Potential Energy	-7846.90550623	Eh
Kinetic Energy	3918.79006991	Eh
Virial Ratio	2.00237965
Dispersion correction	-0.031899482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.05478	63.08039	-1.97439
y	70.12165	-69.16647	0.95519
z	18.14310	-16.75665	1.38644
μ [Debye]			6.59537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11543632	Eh
Final Single Point Energy	-3928.1473358
CPCM Dielectric	-0.02243145	Eh
Nuclear Repulsion	3506.55201414	Eh
Dispersion correction	-0.031899482	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License