Halfenprox_CONF50_octanol

Title:	Halfenprox_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460348
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_CONF50_octanol
Br	1.525165	-1.027926	-2.605119
F	3.228239	-3.025083	-2.014777
F	2.992627	-1.588781	-0.437142
O	-3.933224	0.240395	-0.339551
O	1.457679	-3.156660	-0.823401
O	0.854017	3.688758	0.428248
C	-3.584131	-1.566284	1.309641
C	-3.790678	-0.067386	1.031173
C	-2.240898	-2.013977	0.749131
C	-4.755085	-2.352812	0.723360
C	-3.597562	-1.751932	2.832162
C	-1.057856	-1.475292	1.261204
C	-2.129115	-2.932045	-0.290625
C	-2.778323	0.696867	-1.006556
C	0.186161	-1.822926	0.762607
C	-0.893014	-3.287704	-0.813306
C	0.252050	-2.725396	-0.286873
C	-2.286078	2.028007	-0.498018
C	-0.934521	2.210859	-0.237337
C	-3.172430	3.085419	-0.302878
C	-0.472924	3.444555	0.209107
C	-2.701010	4.310798	0.139189
C	-1.350940	4.499201	0.403331
C	2.330469	-2.301696	-1.359158
C	1.649428	2.719829	0.975531
C	1.243606	1.962485	2.068459
C	2.916689	2.558643	0.433915
C	2.119366	1.032122	2.609632
C	3.785437	1.631337	0.991586
C	3.390207	0.860102	2.075848
H	-4.718151	0.244039	1.522837
H	-2.983825	0.515369	1.491801
H	-4.675220	-3.417782	0.949112
H	-5.691194	-1.998747	1.159377
H	-4.841665	-2.247228	-0.358082
H	-3.425474	-2.796006	3.098386
H	-4.565732	-1.460643	3.244470
H	-2.837164	-1.152875	3.335149
H	-1.091968	-0.754280	2.068530
H	-3.009551	-3.384079	-0.725300
H	-1.962264	-0.032479	-0.972085
H	-3.066102	0.791437	-2.057217
H	1.074900	-1.392571	1.203724
H	-0.826705	-3.997075	-1.628520
H	-0.245523	1.387112	-0.386322
H	-4.229186	2.954276	-0.499972
H	-3.389680	5.132660	0.287581
H	-0.982143	5.454998	0.753708
H	0.260037	2.097399	2.501437
H	3.220503	3.158530	-0.414901
H	1.804143	0.443295	3.461703
H	4.774690	1.510195	0.569396
H	4.068251	0.135116	2.506415

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	1.955358
F2	C24	1.326317
F3	C24	1.340453
O4	C8	1.412067
O4	C14	1.409631
O5	C24	1.334077
O5	C17	1.388306
O6	C21	1.366905
O6	C25	1.367853
C7	C8	1.538474
C7	C11	1.533857
C7	C10	1.527575
C7	C9	1.522785
C8	H32	1.096719
C8	H31	1.094954
C9	C12	1.397136
C9	C13	1.391559
C10	H34	1.091684
C10	H35	1.090028
C10	H33	1.091560
C11	H36	1.091137
C11	H37	1.091879
C11	H38	1.090903
C12	C15	1.384567
C12	H39	1.082958
C13	H40	1.080946
C13	C16	1.388393
C14	C18	1.507597
C14	H41	1.095028
C14	H42	1.093457
C15	H43	1.081502
C15	C17	1.385713
C16	H44	1.082672
C16	C17	1.380034
C18	C20	1.393492
C18	C19	1.388559
C19	C21	1.390823
C19	H45	1.084193
C20	C22	1.385357
C20	H46	1.082949
C21	C23	1.385970
C22	C23	1.388508
C22	H47	1.082471
C23	H48	1.082739
C25	C26	1.390235
C25	C27	1.387544
C26	C28	1.387588
C26	H49	1.083088
C27	H50	1.082892
C27	C29	1.387666
C28	H51	1.082639
C28	C30	1.389084
C29	H52	1.082378
C29	C30	1.388033
C30	H53	1.082006

Solvation input


CPCM Dielectric	-0.02188348Eh
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	-3928.11289428	Eh
Nuclear Repulsion	3644.69890445	Eh
Electronic Energy	-7572.81179873	Eh
One Electron Energy	-12685.73868614	Eh
Two Electron Energy	5112.92688741	Eh
Potential Energy	-7846.89589284	Eh
Kinetic Energy	3918.78299855	Eh
Virial Ratio	2.00238081
Dispersion correction	-0.033488209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.14085	53.18581	-0.95504
y	16.07260	-16.39082	-0.31822
z	48.00561	-46.91420	1.09141
μ [Debye]			3.77400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11289428	Eh
Final Single Point Energy	-3928.14638249
CPCM Dielectric	-0.02188348	Eh
Nuclear Repulsion	3644.69890445	Eh
Dispersion correction	-0.033488209	Eh

Report data

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