Halfenprox_CONF18_octanol

Title:	Halfenprox_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460281
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_CONF18_octanol
Br	1.865343	-1.255399	2.144055
F	3.811171	-2.090795	0.481600
F	2.409759	-3.625405	1.013132
O	-3.821144	0.168323	0.874533
O	1.916080	-2.086502	-0.510235
O	0.470879	3.815792	-0.872858
C	-3.697509	-1.332684	-1.098389
C	-4.000479	0.062725	-0.520777
C	-2.209300	-1.626552	-0.973851
C	-4.099250	-1.304332	-2.577905
C	-4.562086	-2.371440	-0.386818
C	-1.709204	-2.656423	-0.184429
C	-1.281139	-0.812404	-1.627717
C	-2.562581	0.612041	1.335967
C	-0.344818	-2.856723	-0.011577
C	0.080073	-0.980070	-1.455045
C	0.539290	-1.991778	-0.629165
C	-2.213091	2.004202	0.874467
C	-1.006052	2.233119	0.223110
C	-3.092458	3.060825	1.090259
C	-0.675054	3.515747	-0.199453
C	-2.754137	4.335533	0.662084
C	-1.549351	4.573032	0.018575
C	2.517847	-2.339022	0.651620
C	1.480141	2.892752	-0.979492
C	1.794783	2.409491	-2.240092
C	2.212022	2.506229	0.135017
C	2.862379	1.533415	-2.386557
C	3.268194	1.621283	-0.022567
C	3.596419	1.130789	-1.279978
H	-3.423149	0.824568	-1.058547
H	-5.056010	0.282436	-0.710693
H	-3.885100	-2.260918	-3.057133
H	-5.169625	-1.114711	-2.681453
H	-3.576174	-0.528576	-3.138955
H	-4.415130	-3.369588	-0.803459
H	-5.617309	-2.121340	-0.511554
H	-4.367160	-2.425794	0.684443
H	-2.379246	-3.330733	0.330224
H	-1.615016	-0.000491	-2.261633
H	-2.636388	0.598274	2.426565
H	-1.753738	-0.076140	1.070782
H	-0.013156	-3.681626	0.603220
H	0.782372	-0.316794	-1.944579
H	-0.338493	1.398894	0.046877
H	-4.035943	2.892380	1.594758
H	-3.433559	5.160941	0.832363
H	-1.288929	5.569028	-0.317590
H	1.216221	2.723908	-3.099700
H	1.964519	2.895069	1.115058
H	3.113301	1.160505	-3.371123
H	3.843542	1.322663	0.843358
H	4.425683	0.445932	-1.397354

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	1.956365
F2	C24	1.327859
F3	C24	1.340580
O4	C14	1.412016
O4	C8	1.410745
O5	C24	1.332590
O5	C17	1.385160
O6	C25	1.371854
O6	C21	1.362594
C7	C9	1.522049
C7	C10	1.533352
C7	C11	1.527364
C7	C8	1.540322
C8	H31	1.096773
C8	H32	1.094754
C9	C12	1.390654
C9	C13	1.397090
C10	H34	1.091962
C10	H33	1.091135
C10	H35	1.090955
C11	H36	1.091552
C11	H37	1.091606
C11	H38	1.090207
C12	H39	1.080980
C12	C15	1.389801
C13	C16	1.382326
C13	H40	1.082832
C14	C18	1.507726
C14	H41	1.093179
C14	H42	1.094597
C15	H43	1.080944
C15	C17	1.382459
C16	H44	1.082960
C16	C17	1.384381
C18	C20	1.391512
C18	C19	1.390544
C19	H45	1.082878
C19	C21	1.390415
C20	H46	1.083078
C20	C22	1.386606
C21	C23	1.389166
C22	C23	1.386369
C22	H47	1.082547
C23	H48	1.082975
C25	C26	1.386237
C25	C27	1.388229
C26	C28	1.388784
C26	H49	1.082829
C27	C29	1.386889
C27	H50	1.083021
C28	H51	1.082310
C28	C30	1.387602
C29	H52	1.081677
C29	C30	1.389028
C30	H53	1.081890

Solvation input


CPCM Dielectric	-0.02032619Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11085523	Eh
Nuclear Repulsion	3684.33696558	Eh
Electronic Energy	-7612.44782081	Eh
One Electron Energy	-12764.86561402	Eh
Two Electron Energy	5152.41779321	Eh
Potential Energy	-7846.90439322	Eh
Kinetic Energy	3918.79353799	Eh
Virial Ratio	2.00237760
Dispersion correction	-0.035421648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.37506	57.66369	-0.71137
y	22.69100	-22.87608	-0.18508
z	-36.01498	35.34936	-0.66562
μ [Debye]			2.52055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11085523	Eh
Final Single Point Energy	-3928.14627688
CPCM Dielectric	-0.02032619	Eh
Nuclear Repulsion	3684.33696558	Eh
Dispersion correction	-0.035421648	Eh

Report data

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