Halfenprox_CONF159_water

Title:	Halfenprox_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460387
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_CONF159_water
Br	2.018824	-3.888690	-0.126736
F	3.671355	-1.801560	0.260207
F	2.543410	-1.695511	-1.564696
O	-4.106913	0.755400	1.121711
O	1.624439	-1.192343	0.402028
O	0.687170	2.003611	0.353932
C	-4.036898	-1.213406	-0.265136
C	-4.427502	0.265448	-0.162889
C	-2.523586	-1.305117	-0.112983
C	-4.481295	-1.716433	-1.642125
C	-4.785972	-2.025370	0.791888
C	-1.689500	-0.853625	-1.137513
C	-1.917207	-1.742748	1.061283
C	-4.082522	2.159794	1.210541
C	-0.310754	-0.828554	-1.006393
C	-0.537063	-1.729349	1.213322
C	0.251995	-1.270649	0.177890
C	-2.840456	2.775397	0.613829
C	-1.608185	2.147847	0.756948
C	-2.908712	3.997887	-0.046725
C	-0.464108	2.729037	0.228045
C	-1.756524	4.577438	-0.558564
C	-0.525774	3.948457	-0.436259
C	2.465938	-1.991450	-0.261691
C	1.913862	2.613700	0.354570
C	2.891851	2.081585	-0.472940
C	2.199678	3.676394	1.202700
C	4.171292	2.619611	-0.448497
C	3.480095	4.210341	1.209667
C	4.469956	3.686599	0.387355
H	-3.905032	0.833343	-0.943777
H	-5.504854	0.374267	-0.351366
H	-4.169660	-2.750262	-1.795652
H	-5.569013	-1.682413	-1.721191
H	-4.079507	-1.120626	-2.461782
H	-4.530346	-3.084566	0.726239
H	-5.861394	-1.937082	0.626801
H	-4.589487	-1.700470	1.812925
H	-2.112246	-0.484117	-2.062390
H	-2.511326	-2.100537	1.890283
H	-4.972464	2.605598	0.748792
H	-4.128090	2.400139	2.276078
H	0.295512	-0.437260	-1.811653
H	-0.087260	-2.061318	2.140100
H	-1.523705	1.199236	1.274257
H	-3.864192	4.493964	-0.166920
H	-1.815144	5.525804	-1.076708
H	0.359410	4.403262	-0.861442
H	2.657232	1.250382	-1.125856
H	1.437102	4.080976	1.856492
H	4.934402	2.202651	-1.092626
H	3.705066	5.037073	1.870610
H	5.467113	4.105689	0.401773

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	1.953879
F2	C24	1.327202
F3	C24	1.338433
O4	C14	1.407412
O4	C8	1.411746
O5	C17	1.392829
O5	C24	1.336868
O6	C25	1.370030
O6	C21	1.366577
C7	C9	1.523704
C7	C10	1.531869
C7	C11	1.528953
C7	C8	1.532982
C8	H32	1.099114
C8	H31	1.097846
C9	C13	1.392163
C9	C12	1.396140
C10	H35	1.090072
C10	H34	1.091118
C10	H33	1.090637
C11	H36	1.091582
C11	H37	1.091596
C11	H38	1.089350
C12	H39	1.081965
C12	C15	1.385194
C13	H40	1.080848
C13	C16	1.388558
C14	C18	1.509225
C14	H41	1.097247
C14	H42	1.093257
C15	C17	1.383713
C15	H43	1.081255
C16	C17	1.380267
C16	H44	1.082332
C18	C19	1.390250
C18	C20	1.391213
C19	C21	1.387960
C19	H45	1.083793
C20	H46	1.083273
C20	C22	1.387586
C21	C23	1.389996
C22	H47	1.082270
C22	C23	1.387559
C23	H48	1.082210
C25	C26	1.387221
C25	C27	1.389365
C26	C28	1.388178
C26	H49	1.082702
C27	C29	1.387305
C27	H50	1.082891
C28	C30	1.387916
C28	H51	1.082171
C29	C30	1.389362
C29	H52	1.082101
C30	H53	1.081742

Solvation input


CPCM Dielectric	-0.02763272Eh
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	-3928.10060377	Eh
Nuclear Repulsion	3569.40918256	Eh
Electronic Energy	-7497.50978633	Eh
One Electron Energy	-12537.20489020	Eh
Two Electron Energy	5039.69510387	Eh
Potential Energy	-7846.88684938	Eh
Kinetic Energy	3918.78624561	Eh
Virial Ratio	2.00237685
Dispersion correction	-0.032336959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.51493	60.87868	-1.63625
y	59.40699	-58.24052	1.16647
z	1.95946	-2.54400	-0.58454
μ [Debye]			5.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10060377	Eh
Final Single Point Energy	-3928.13294073
CPCM Dielectric	-0.02763272	Eh
Nuclear Repulsion	3569.40918256	Eh
Dispersion correction	-0.032336959	Eh

Report data

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