Halfenprox_CONF373_water

Title:	Halfenprox_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460425
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_CONF373_water
Br	3.851528	-2.247258	1.407187
F	1.982532	-0.326835	1.324090
F	2.667198	-0.950923	-0.608740
O	-3.904322	1.350968	-1.307484
O	1.324420	-2.304140	0.539763
O	0.696404	2.533959	0.908309
C	-3.944187	-1.072014	-1.286009
C	-4.538715	0.225390	-0.737437
C	-2.494574	-1.261583	-0.843443
C	-4.103379	-1.102156	-2.806203
C	-4.766895	-2.223013	-0.689149
C	-2.140874	-1.112525	0.500480
C	-1.504076	-1.701882	-1.719299
C	-3.997221	2.520412	-0.510826
C	-0.867564	-1.410326	0.958741
C	-0.223304	-2.015065	-1.278140
C	0.076756	-1.878060	0.061966
C	-2.969536	2.474169	0.586170
C	-1.630723	2.614745	0.232276
C	-3.307297	2.174864	1.899561
C	-0.638051	2.399880	1.174356
C	-2.306116	1.991267	2.845983
C	-0.971764	2.082330	2.487094
C	2.314389	-1.401849	0.599094
C	1.228401	2.307747	-0.333925
C	0.700009	1.406718	-1.249458
C	2.400239	2.996800	-0.621452
C	1.349767	1.211368	-2.459722
C	3.046041	2.779986	-1.828924
C	2.520885	1.892516	-2.759039
H	-5.612264	0.244932	-0.970147
H	-4.461788	0.237015	0.355176
H	-3.852936	-2.081699	-3.215572
H	-5.143080	-0.901867	-3.070713
H	-3.482718	-0.362598	-3.312647
H	-4.741751	-2.215782	0.401868
H	-4.383583	-3.187118	-1.025206
H	-5.811286	-2.152231	-0.999838
H	-2.871277	-0.782598	1.227882
H	-1.718266	-1.831955	-2.770850
H	-3.810684	3.365758	-1.175935
H	-5.005075	2.642443	-0.097957
H	-0.632738	-1.313195	2.010552
H	0.515306	-2.386547	-1.976322
H	-1.382350	2.883351	-0.786746
H	-4.348082	2.075550	2.181634
H	-2.565967	1.754802	3.869363
H	-0.190630	1.920551	3.219010
H	-0.199311	0.845770	-1.034333
H	2.808561	3.689192	0.103889
H	0.933206	0.507191	-3.168608
H	3.962721	3.313820	-2.042701
H	3.022871	1.729779	-3.703282

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	1.931457
F2	C24	1.338433
F3	C24	1.336664
O4	C8	1.412209
O4	C14	1.418060
O5	C17	1.402319
O5	C24	1.340779
O6	C25	1.370160
O6	C21	1.367307
C7	C8	1.528938
C7	C10	1.528804
C7	C11	1.535542
C7	C9	1.527475
C8	H32	1.095379
C8	H31	1.098655
C9	C13	1.393583
C9	C12	1.397659
C10	H33	1.090784
C10	H34	1.091357
C10	H35	1.090253
C11	H37	1.090578
C11	H36	1.091331
C11	H38	1.091920
C12	H39	1.082337
C12	C15	1.385643
C13	C16	1.390353
C13	H40	1.080998
C14	H42	1.095957
C14	H41	1.091685
C14	C18	1.503887
C15	C17	1.383734
C15	H43	1.082074
C16	C17	1.380105
C16	H44	1.082128
C18	C20	1.388763
C18	C19	1.391913
C19	C21	1.385308
C19	H45	1.082702
C20	H46	1.082895
C20	C22	1.389887
C21	C23	1.391217
C22	H47	1.082010
C22	C23	1.384770
C23	H48	1.082610
C25	C26	1.388975
C25	C27	1.389486
C26	H49	1.081535
C26	C28	1.387475
C27	C29	1.386383
C27	H50	1.082706
C28	H51	1.082547
C28	C30	1.387469
C29	H52	1.082119
C29	C30	1.388706
C30	H53	1.081697

Solvation input


CPCM Dielectric	-0.02866783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09661690	Eh
Nuclear Repulsion	3678.59802244	Eh
Electronic Energy	-7606.69463934	Eh
One Electron Energy	-12755.42759138	Eh
Two Electron Energy	5148.73295204	Eh
Potential Energy	-7846.89688099	Eh
Kinetic Energy	3918.80026409	Eh
Virial Ratio	2.00237224
Dispersion correction	-0.036043323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.93266	83.84245	-2.09021
y	29.65095	-29.94483	-0.29389
z	-29.13175	29.00723	-0.12452
μ [Debye]			5.37447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0966169	Eh
Final Single Point Energy	-3928.13266022
CPCM Dielectric	-0.02866783	Eh
Nuclear Repulsion	3678.59802244	Eh
Dispersion correction	-0.036043323	Eh

Report data

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