Halfenprox_CONF418_octanol

Title:	Halfenprox_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418845
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_CONF418_octanol
Br	-0.306070	-5.422621	1.667429
F	2.272776	-5.044039	1.015950
F	0.958722	-5.093955	-0.677668
O	-2.278073	1.326695	-1.678837
O	1.118594	-3.288518	0.610158
O	2.179699	4.508831	0.538715
C	-3.399533	0.156081	0.094714
C	-2.843515	1.495264	-0.400114
C	-2.234164	-0.818324	0.224959
C	-4.480065	-0.343218	-0.865658
C	-4.058773	0.396009	1.457482
C	-2.028174	-1.862091	-0.671933
C	-1.284807	-0.648162	1.234844
C	-1.407832	2.362329	-2.063258
C	-0.931790	-2.710656	-0.578472
C	-0.193881	-1.490496	1.358576
C	-0.025815	-2.520000	0.448853
C	-0.088993	2.314563	-1.331976
C	0.430339	3.461018	-0.747061
C	0.614949	1.115280	-1.233396
C	1.654987	3.412260	-0.088953
C	1.823572	1.074090	-0.558243
C	2.356834	2.222210	0.012794
C	1.097386	-4.619877	0.568523
C	2.133210	5.730979	-0.073375
C	1.896543	6.835353	0.733353
C	2.366147	5.886482	-1.435088
C	1.891701	8.104130	0.171234
C	2.347283	7.160101	-1.984623
C	2.109421	8.273020	-1.189020
H	-3.651295	2.240695	-0.435509
H	-2.098816	1.865519	0.316927
H	-4.125794	-0.477586	-1.887159
H	-4.898641	-1.293985	-0.530145
H	-5.298995	0.377792	-0.902259
H	-3.381450	0.846021	2.184056
H	-4.427020	-0.539231	1.881614
H	-4.911366	1.069600	1.353057
H	-2.723843	-2.038007	-1.480205
H	-1.381412	0.159312	1.949037
H	-1.237877	2.234278	-3.135497
H	-1.873260	3.348125	-1.932372
H	-0.809522	-3.490203	-1.317128
H	0.526516	-1.342160	2.152940
H	-0.126743	4.389680	-0.800423
H	0.218917	0.211630	-1.680150
H	2.366300	0.140670	-0.480409
H	3.304960	2.193837	0.534972
H	1.721061	6.700418	1.793407
H	2.564514	5.028786	-2.065490
H	1.707555	8.963463	0.802970
H	2.526713	7.279891	-3.045373
H	2.097468	9.263016	-1.625391

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	1.954912
F2	C24	1.327270
F3	C24	1.340511
O4	C14	1.406285
O4	C8	1.408287
O5	C17	1.387916
O5	C24	1.332179
O6	C25	1.367648
O6	C21	1.368122
C7	C9	1.524636
C7	C10	1.529432
C7	C11	1.532742
C7	C8	1.532130
C8	H31	1.099740
C8	H32	1.098095
C9	C13	1.396460
C9	C12	1.391509
C10	H34	1.091665
C10	H33	1.089508
C10	H35	1.091715
C11	H36	1.090499
C11	H38	1.091579
C11	H37	1.090948
C12	C15	1.389552
C12	H39	1.080836
C13	H40	1.082321
C13	C16	1.383819
C14	C18	1.508771
C14	H41	1.093151
C14	H42	1.097975
C15	H43	1.080859
C15	C17	1.382945
C16	C17	1.384096
C16	H44	1.082585
C18	C19	1.387873
C18	C20	1.394106
C19	C21	1.391131
C19	H45	1.084251
C20	H46	1.083058
C20	C22	1.385026
C21	C23	1.385338
C22	C23	1.388752
C22	H47	1.082536
C23	H48	1.082782
C25	C26	1.387971
C25	C27	1.390217
C26	C28	1.387731
C26	H49	1.082920
C27	H50	1.082774
C27	C29	1.387245
C28	H51	1.082337
C28	C30	1.387882
C29	C30	1.388579
C29	H52	1.082467
C30	H53	1.081968

Solvation input


CPCM Dielectric	-0.02247744Eh
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	-3928.11518321	Eh
Nuclear Repulsion	3357.20691746	Eh
Electronic Energy	-7285.32210067	Eh
One Electron Energy	-12111.35727924	Eh
Two Electron Energy	4826.03517857	Eh
Potential Energy	-7846.90592829	Eh
Kinetic Energy	3918.79074508	Eh
Virial Ratio	2.00237942
Dispersion correction	-0.029371217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61635	21.43016	-1.18619
y	103.93789	-102.27514	1.66275
z	-24.50759	24.25832	-0.24927
μ [Debye]			5.23013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11518321	Eh
Final Single Point Energy	-3928.14455443
CPCM Dielectric	-0.02247744	Eh
Nuclear Repulsion	3357.20691746	Eh
Dispersion correction	-0.029371217	Eh

Report data

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