Halfenprox_CONF133_water

Title:	Halfenprox_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418798
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_CONF133_water
Br	1.530222	-0.581268	2.138353
F	3.658166	-1.887079	1.149353
F	2.097919	-3.180576	1.858379
O	-3.313713	0.542194	-0.491880
O	1.952787	-2.160626	-0.115010
O	1.255075	2.453347	0.496989
C	-3.441801	-1.446409	-1.819938
C	-4.080977	-0.622072	-0.696666
C	-1.993916	-1.707812	-1.423079
C	-3.563956	-0.690770	-3.143419
C	-4.216830	-2.761657	-1.945745
C	-1.713909	-2.462188	-0.282447
C	-0.913209	-1.161357	-2.108377
C	-3.507474	1.172020	0.748256
C	-0.422372	-2.646855	0.182743
C	0.388730	-1.323523	-1.654593
C	0.622856	-2.046944	-0.501651
C	-2.363967	2.109978	1.026020
C	-1.076954	1.826134	0.577837
C	-2.588055	3.252900	1.787999
C	-0.038826	2.700290	0.875740
C	-1.537280	4.099996	2.104153
C	-0.257139	3.836895	1.640325
C	2.340184	-2.060463	1.161942
C	1.571524	2.053648	-0.770392
C	0.805330	2.372368	-1.886140
C	2.766859	1.357515	-0.914538
C	1.246786	1.987332	-3.145315
C	3.200096	0.991567	-2.179548
C	2.442154	1.299731	-3.302329
H	-5.116343	-0.369637	-0.964979
H	-4.125028	-1.218757	0.224223
H	-3.125744	-1.256836	-3.967230
H	-4.618700	-0.536438	-3.378458
H	-3.088566	0.290186	-3.123927
H	-4.203850	-3.345326	-1.024971
H	-3.796965	-3.381302	-2.739264
H	-5.261597	-2.566464	-2.195677
H	-2.518839	-2.917199	0.280551
H	-1.064013	-0.575084	-3.004518
H	-4.455205	1.725560	0.774578
H	-3.561998	0.424570	1.552474
H	-0.264885	-3.250299	1.065521
H	1.212311	-0.875206	-2.195199
H	-0.878940	0.929687	0.002876
H	-3.588535	3.480044	2.135271
H	-1.716645	4.984159	2.701453
H	0.563925	4.503731	1.869985
H	-0.120910	2.923782	-1.790677
H	3.362159	1.119327	-0.042591
H	0.647918	2.240083	-4.010748
H	4.134101	0.455179	-2.284137
H	2.780200	1.009172	-4.287955

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	1.948701
F2	C24	1.329397
F3	C24	1.341033
O4	C14	1.404337
O4	C8	1.409307
O5	C17	1.389652
O5	C24	1.338176
O6	C25	1.366072
O6	C21	1.370625
C7	C8	1.532911
C7	C9	1.523876
C7	C10	1.528893
C7	C11	1.531788
C8	H32	1.098185
C8	H31	1.098953
C9	C13	1.391465
C9	C12	1.395897
C10	H34	1.091580
C10	H33	1.091387
C10	H35	1.090252
C11	H38	1.091835
C11	H37	1.090834
C11	H36	1.090258
C12	H39	1.082550
C12	C15	1.385125
C13	C16	1.388259
C13	H40	1.081447
C14	C18	1.504834
C14	H41	1.097859
C14	H42	1.099282
C15	H43	1.080853
C15	C17	1.385926
C16	H44	1.082372
C16	C17	1.381097
C18	C20	1.391797
C18	C19	1.392062
C19	C21	1.389462
C19	H45	1.083239
C20	C22	1.386237
C20	H46	1.083122
C21	C23	1.387127
C22	H47	1.081981
C22	C23	1.386766
C23	H48	1.082386
C25	C27	1.390757
C25	C26	1.390514
C26	C28	1.388761
C26	H49	1.082170
C27	H50	1.082316
C27	C29	1.386313
C28	C30	1.387931
C28	H51	1.082359
C29	H52	1.082135
C29	C30	1.389273
C30	H53	1.081739

Solvation input


CPCM Dielectric	-0.02561863Eh
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	-3928.09880034	Eh
Nuclear Repulsion	3755.11798962	Eh
Electronic Energy	-7683.21678996	Eh
One Electron Energy	-12908.37701459	Eh
Two Electron Energy	5225.16022463	Eh
Potential Energy	-7846.85117427	Eh
Kinetic Energy	3918.75237393	Eh
Virial Ratio	2.00238505
Dispersion correction	-0.035496779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.83225	53.45713	-2.37512
y	13.74804	-13.93111	-0.18306
z	-45.83281	45.34927	-0.48354
μ [Debye]			6.17846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09880034	Eh
Final Single Point Energy	-3928.13429712
CPCM Dielectric	-0.02561863	Eh
Nuclear Repulsion	3755.11798962	Eh
Dispersion correction	-0.035496779	Eh

Report data

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