Halfenprox_CONF160_water

Title:	Halfenprox_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411974
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_CONF160_water
Br	3.593038	-2.865541	-2.335503
F	3.093814	-1.891406	0.105283
F	2.224572	-0.725261	-1.474777
O	-3.864334	0.614908	-0.095737
O	1.313991	-2.690012	-0.965459
O	0.535403	3.174075	-0.261839
C	-3.526920	-1.057365	1.593220
C	-3.782229	0.423010	1.300359
C	-2.235160	-1.483168	0.906116
C	-4.729961	-1.884405	1.140165
C	-3.389123	-1.210509	3.112012
C	-1.024678	-0.899833	1.275930
C	-2.195846	-2.440614	-0.103087
C	-4.218306	1.919015	-0.477286
C	0.182237	-1.245101	0.685727
C	-1.003596	-2.799378	-0.714703
C	0.178178	-2.204267	-0.314621
C	-3.117505	2.936508	-0.304342
C	-1.779299	2.563492	-0.335563
C	-3.445136	4.282294	-0.160314
C	-0.794564	3.532663	-0.209278
C	-2.450865	5.242521	-0.059000
C	-1.112755	4.872953	-0.072438
C	2.440206	-1.978148	-1.061991
C	1.079805	2.485453	0.788316
C	2.339100	1.934668	0.572336
C	0.454103	2.347825	2.021310
C	2.968261	1.241732	1.593747
C	1.096381	1.644020	3.032648
C	2.349293	1.085731	2.828553
H	-4.720467	0.731231	1.782651
H	-2.982073	1.036282	1.735774
H	-4.597234	-2.941007	1.378529
H	-5.625261	-1.542793	1.662209
H	-4.926018	-1.807983	0.070810
H	-3.196919	-2.250146	3.380229
H	-4.310965	-0.904489	3.610278
H	-2.579885	-0.604607	3.520602
H	-0.999438	-0.148627	2.054876
H	-3.100083	-2.929663	-0.437110
H	-4.489848	1.865908	-1.535123
H	-5.113154	2.257983	0.060885
H	1.082243	-0.765796	1.044155
H	-0.996156	-3.546478	-1.497930
H	-1.495150	1.523824	-0.450296
H	-4.486395	4.579892	-0.129889
H	-2.716552	6.285897	0.047553
H	-0.329520	5.613957	0.022579
H	2.821647	2.055752	-0.389172
H	-0.522194	2.775511	2.208072
H	3.948167	0.816900	1.419914
H	0.602306	1.535536	3.989466
H	2.838825	0.535956	3.620999

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	1.933474
F2	C24	1.340618
F3	C24	1.336644
O4	C14	1.404126
O4	C8	1.411613
O5	C17	1.396284
O5	C24	1.335825
O6	C25	1.368722
O6	C21	1.378463
C7	C11	1.532700
C7	C8	1.530510
C7	C10	1.528582
C7	C9	1.523832
C8	H32	1.098152
C8	H31	1.099043
C9	C13	1.391668
C9	C12	1.393667
C10	H33	1.091257
C10	H35	1.089862
C10	H34	1.091234
C11	H38	1.090380
C11	H36	1.090746
C11	H37	1.091655
C12	H39	1.082453
C12	C15	1.387153
C13	H40	1.080919
C13	C16	1.387172
C14	C18	1.508961
C14	H41	1.093423
C14	H42	1.097853
C15	C17	1.385898
C15	H43	1.080840
C16	C17	1.382321
C16	H44	1.082432
C18	C19	1.389572
C18	C20	1.392561
C19	H45	1.083888
C19	C21	1.387423
C20	H46	1.083379
C20	C22	1.385956
C21	C23	1.384322
C22	C23	1.388272
C22	H47	1.081932
C23	H48	1.082392
C25	C26	1.391343
C25	C27	1.389503
C26	C28	1.385382
C26	H49	1.082594
C27	H50	1.082105
C27	C29	1.389484
C28	H51	1.082089
C28	C30	1.390037
C29	H52	1.082303
C29	C30	1.386770
C30	H53	1.081603

Solvation input


CPCM Dielectric	-0.02645242Eh
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	-3928.09873302	Eh
Nuclear Repulsion	3552.78975951	Eh
Electronic Energy	-7480.88849253	Eh
One Electron Energy	-12503.05632608	Eh
Two Electron Energy	5022.16783355	Eh
Potential Energy	-7846.87944387	Eh
Kinetic Energy	3918.78071085	Eh
Virial Ratio	2.00237779
Dispersion correction	-0.033023191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.39145	79.42334	-1.96811
y	42.67083	-42.10278	0.56805
z	48.46350	-47.06726	1.39624
μ [Debye]			6.30121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09873302	Eh
Final Single Point Energy	-3928.13175621
CPCM Dielectric	-0.02645242	Eh
Nuclear Repulsion	3552.78975951	Eh
Dispersion correction	-0.033023191	Eh

Report data

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