Halfenprox_CONF23_water

Title:	Halfenprox_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460400
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_CONF23_water
Br	2.434110	-3.331448	-1.015984
F	3.846202	-1.160367	-0.320374
F	2.509854	-0.816387	-1.965449
O	-4.312572	0.752386	-0.504730
O	1.776630	-0.890061	0.131898
O	0.419931	2.433057	-0.421188
C	-3.894949	-1.458320	0.365765
C	-4.482816	-0.069580	0.630446
C	-2.380937	-1.328743	0.245957
C	-4.531780	-2.069214	-0.882751
C	-4.264799	-2.345699	1.560322
C	-1.610583	-1.046439	1.376675
C	-1.709050	-1.434829	-0.966158
C	-4.407104	2.129696	-0.228825
C	-0.235700	-0.919103	1.308102
C	-0.329190	-1.285217	-1.066068
C	0.401405	-1.048611	0.084175
C	-3.119239	2.713145	0.296244
C	-1.901526	2.283224	-0.219882
C	-3.132003	3.715729	1.259416
C	-0.718044	2.866429	0.205402
C	-1.941575	4.297944	1.673895
C	-0.725553	3.887704	1.148319
C	2.617797	-1.398207	-0.764548
C	1.619757	2.322111	0.225302
C	1.741090	2.049579	1.582260
C	2.748232	2.415547	-0.579955
C	3.007089	1.875446	2.125169
C	4.004595	2.231094	-0.024166
C	4.142151	1.962803	1.331434
H	-5.551813	-0.164249	0.866876
H	-3.997012	0.369093	1.511682
H	-4.152074	-3.076682	-1.061177
H	-5.611596	-2.145487	-0.744250
H	-4.362065	-1.487784	-1.787993
H	-5.346578	-2.480664	1.607552
H	-3.950339	-1.923084	2.515024
H	-3.811172	-3.333021	1.465810
H	-2.080067	-0.927556	2.344368
H	-2.251107	-1.633409	-1.879919
H	-4.661726	2.620078	-1.172330
H	-5.226469	2.344783	0.467809
H	0.341022	-0.724596	2.202975
H	0.123595	-1.354017	-2.044311
H	-1.862372	1.504215	-0.971538
H	-4.072449	4.046497	1.682798
H	-1.956522	5.084977	2.416511
H	0.191859	4.363080	1.469764
H	0.869568	1.955727	2.216353
H	2.638518	2.624212	-1.636730
H	3.099801	1.660602	3.181758
H	4.879465	2.300809	-0.657183
H	5.123347	1.821493	1.764288

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	1.958158
F2	C24	1.327719
F3	C24	1.338779
O4	C8	1.411820
O4	C14	1.407850
O5	C17	1.385157
O5	C24	1.330184
O6	C25	1.367421
O6	C21	1.369457
C7	C8	1.531092
C7	C11	1.533361
C7	C9	1.524263
C7	C10	1.528901
C8	H32	1.097732
C8	H31	1.098916
C9	C13	1.389931
C9	C12	1.397020
C10	H33	1.091331
C10	H35	1.089186
C10	H34	1.091331
C11	H37	1.090387
C11	H36	1.091188
C11	H38	1.090649
C12	C15	1.382469
C12	H39	1.082117
C13	C16	1.391538
C13	H40	1.080842
C14	H42	1.096777
C14	C18	1.508213
C14	H41	1.093393
C15	C17	1.385883
C15	H43	1.082238
C16	C17	1.383044
C16	H44	1.080142
C18	C19	1.390699
C18	C20	1.390337
C19	H45	1.083224
C19	C21	1.386227
C20	C22	1.388483
C20	H46	1.083097
C21	C23	1.390019
C22	H47	1.082184
C22	C23	1.386808
C23	H48	1.082106
C25	C26	1.389363
C25	C27	1.389469
C26	C28	1.388462
C26	H49	1.081865
C27	C29	1.386136
C27	H50	1.082752
C28	C30	1.387808
C28	H51	1.082189
C29	H52	1.082113
C29	C30	1.388724
C30	H53	1.081701

Solvation input


CPCM Dielectric	-0.02804095Eh
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	-3928.09919312	Eh
Nuclear Repulsion	3650.08875446	Eh
Electronic Energy	-7578.18794758	Eh
One Electron Energy	-12698.64014165	Eh
Two Electron Energy	5120.45219407	Eh
Potential Energy	-7846.88639685	Eh
Kinetic Energy	3918.78720373	Eh
Virial Ratio	2.00237624
Dispersion correction	-0.034535399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.79306	66.08725	-1.70581
y	43.77912	-43.44040	0.33873
z	24.33912	-22.93509	1.40403
μ [Debye]			5.68125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09919312	Eh
Final Single Point Energy	-3928.13372852
CPCM Dielectric	-0.02804095	Eh
Nuclear Repulsion	3650.08875446	Eh
Dispersion correction	-0.034535399	Eh

Report data

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