Halfenprox_CONF235_water

Title:	Halfenprox_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460402
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_CONF235_water
Br	1.545030	-4.365388	0.363191
F	2.166138	-3.447474	2.806940
F	2.477077	-2.008405	1.247918
O	-3.697829	1.575352	-0.111610
O	0.440822	-2.444884	2.040471
O	1.931501	2.547961	-0.463452
C	-3.575749	-0.422673	-1.469196
C	-3.440490	1.102769	-1.418156
C	-2.508605	-1.023052	-0.563134
C	-3.355503	-0.859520	-2.921469
C	-4.991500	-0.831582	-1.065232
C	-1.159029	-0.868987	-0.882949
C	-2.809540	-1.683865	0.624161
C	-2.951969	2.719542	0.254825
C	-0.145073	-1.334594	-0.062250
C	-1.811659	-2.171934	1.456832
C	-0.487080	-1.989303	1.109748
C	-1.554938	2.357696	0.687329
C	-0.458092	2.686479	-0.099394
C	-1.364217	1.637534	1.865351
C	0.819444	2.310059	0.302909
C	-0.088759	1.264628	2.253894
C	1.012563	1.601585	1.478115
C	1.630339	-2.942350	1.703159
C	2.059133	3.710696	-1.178819
C	2.667049	3.613585	-2.423036
C	1.670320	4.945427	-0.673435
C	2.893997	4.763972	-3.164481
C	1.893018	6.086018	-1.432092
C	2.504138	6.003694	-2.676436
H	-2.436017	1.387312	-1.752931
H	-4.150235	1.555173	-2.124016
H	-2.380709	-0.560134	-3.307380
H	-3.433630	-1.943117	-3.016390
H	-4.112560	-0.414928	-3.570025
H	-5.257332	-0.529143	-0.052701
H	-5.123923	-1.912464	-1.133629
H	-5.712645	-0.370818	-1.742260
H	-0.868218	-0.351039	-1.787930
H	-3.836679	-1.833293	0.926471
H	-2.922521	3.452863	-0.558809
H	-3.487347	3.182976	1.086048
H	0.879845	-1.152210	-0.349584
H	-2.068851	-2.681427	2.376644
H	-0.607295	3.232036	-1.023871
H	-2.215328	1.376083	2.482144
H	0.057916	0.711029	3.171960
H	2.011456	1.311954	1.778785
H	2.966313	2.644549	-2.802040
H	1.204082	5.025798	0.300341
H	3.373058	4.686162	-4.131651
H	1.590752	7.047940	-1.039348
H	2.678286	6.898705	-3.258423

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	1.956484
F2	C24	1.326862
F3	C24	1.340322
O4	C14	1.414126
O4	C8	1.413018
O5	C24	1.332742
O5	C17	1.390971
O6	C25	1.371128
O6	C21	1.371341
C7	C11	1.527987
C7	C10	1.532462
C7	C9	1.523220
C7	C8	1.532277
C8	H32	1.098474
C8	H31	1.096360
C9	C12	1.395483
C9	C13	1.391727
C10	H35	1.091523
C10	H34	1.090549
C10	H33	1.090313
C11	H37	1.091109
C11	H36	1.089658
C11	H38	1.091201
C12	H39	1.082512
C12	C15	1.385079
C13	H40	1.081080
C13	C16	1.388279
C14	H42	1.091940
C14	C18	1.506548
C14	H41	1.095731
C15	H43	1.079945
C15	C17	1.385349
C16	H44	1.082490
C16	C17	1.381424
C18	C20	1.393823
C18	C19	1.389281
C19	H45	1.083767
C19	C21	1.391272
C20	H46	1.083134
C20	C22	1.384492
C21	C23	1.385763
C22	C23	1.388626
C22	H47	1.082049
C23	H48	1.082624
C25	C27	1.389658
C25	C26	1.388189
C26	C28	1.387313
C26	H49	1.082697
C27	C29	1.387841
C27	H50	1.082625
C28	H51	1.082114
C28	C30	1.388196
C29	H52	1.082084
C29	C30	1.388754
C30	H53	1.081703

Solvation input


CPCM Dielectric	-0.02800424Eh
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	-3928.09898902	Eh
Nuclear Repulsion	3525.67242022	Eh
Electronic Energy	-7453.77140923	Eh
One Electron Energy	-12448.88833346	Eh
Two Electron Energy	4995.11692422	Eh
Potential Energy	-7846.87719390	Eh
Kinetic Energy	3918.77820488	Eh
Virial Ratio	2.00237849
Dispersion correction	-0.032199534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.28450	49.17693	-1.10757
y	75.04862	-73.72202	1.32660
z	-25.65276	24.44720	-1.20556
μ [Debye]			5.35588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09898902	Eh
Final Single Point Energy	-3928.13118855
CPCM Dielectric	-0.02800424	Eh
Nuclear Repulsion	3525.67242022	Eh
Dispersion correction	-0.032199534	Eh

Report data

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