Halfenprox_CONF357_octanol

Title:	Halfenprox_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460325
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_CONF357_octanol
Br	2.302994	-3.944719	-0.405317
F	2.921524	-1.711983	0.927503
F	4.010713	-1.920586	-0.910580
O	-3.628940	0.947045	0.166238
O	1.980465	-1.263273	-1.042024
O	0.612271	3.275072	1.638733
C	-3.695953	-1.372642	-0.474406
C	-4.194116	0.050795	-0.753912
C	-2.175687	-1.387028	-0.599582
C	-4.364065	-2.286629	-1.504866
C	-4.150593	-1.829021	0.915200
C	-1.547089	-1.689313	-1.806971
C	-1.357502	-1.036816	0.475392
C	-3.882277	2.298664	-0.112294
C	-0.166582	-1.663203	-1.935593
C	0.024261	-0.988515	0.365204
C	0.607843	-1.317596	-0.845143
C	-2.924389	3.159171	0.663510
C	-1.587045	2.788268	0.776387
C	-3.356574	4.349293	1.238216
C	-0.697503	3.618804	1.442803
C	-2.458369	5.168460	1.907303
C	-1.122823	4.813056	2.008496
C	2.809155	-2.055454	-0.362459
C	1.398020	2.804752	0.627653
C	2.530971	2.098399	1.019070
C	1.153488	3.047541	-0.718657
C	3.421409	1.640703	0.060931
C	2.049718	2.570855	-1.666953
C	3.185068	1.870161	-1.288277
H	-3.924419	0.335391	-1.781756
H	-5.292670	0.067638	-0.694445
H	-4.216559	-1.950700	-2.532170
H	-3.990465	-3.308952	-1.429315
H	-5.441211	-2.317409	-1.333106
H	-3.803854	-2.842602	1.124115
H	-5.241222	-1.838326	0.963147
H	-3.801773	-1.187236	1.722784
H	-2.127594	-1.959747	-2.678215
H	-1.788006	-0.783574	1.433469
H	-3.753261	2.499988	-1.185826
H	-4.917512	2.570695	0.133392
H	0.300741	-1.913358	-2.879514
H	0.614705	-0.679832	1.216860
H	-1.241754	1.855874	0.346294
H	-4.399177	4.634643	1.168823
H	-2.800182	6.091712	2.356869
H	-0.417034	5.446864	2.530485
H	2.716356	1.922554	2.071628
H	0.283810	3.605596	-1.039848
H	4.305982	1.101403	0.374649
H	1.853321	2.759476	-2.714695
H	3.877499	1.505674	-2.035385

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	1.956363
F2	C24	1.339627
F3	C24	1.327542
O4	C8	1.403340
O4	C14	1.403080
O5	C17	1.387734
O5	C24	1.332699
O6	C21	1.368228
O6	C25	1.364143
C7	C8	1.533774
C7	C9	1.525479
C7	C11	1.531661
C7	C10	1.530880
C8	H31	1.100088
C8	H32	1.100291
C9	C13	1.395580
C9	C12	1.394382
C10	H34	1.091068
C10	H33	1.090853
C10	H35	1.091189
C11	H38	1.088924
C11	H37	1.091722
C11	H36	1.091430
C12	H39	1.081289
C12	C15	1.386732
C13	C16	1.386991
C13	H40	1.080452
C14	C18	1.503294
C14	H41	1.099840
C14	H42	1.098214
C15	C17	1.381398
C15	H43	1.082569
C16	H44	1.081308
C16	C17	1.383402
C18	C20	1.390490
C18	C19	1.392408
C19	H45	1.083312
C19	C21	1.387510
C20	H46	1.083172
C20	C22	1.387618
C21	C23	1.388216
C22	H47	1.082285
C22	C23	1.385725
C23	H48	1.082739
C25	C26	1.391301
C25	C27	1.389710
C26	H49	1.083129
C26	C28	1.385783
C27	H50	1.082095
C27	C29	1.389145
C28	H51	1.082466
C28	C30	1.388838
C29	H52	1.082549
C29	C30	1.386862
C30	H53	1.081888

Solvation input


CPCM Dielectric	-0.02266721Eh
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	-3928.11452974	Eh
Nuclear Repulsion	3562.94240501	Eh
Electronic Energy	-7491.05693475	Eh
One Electron Energy	-12523.63240933	Eh
Two Electron Energy	5032.57547458	Eh
Potential Energy	-7846.90453135	Eh
Kinetic Energy	3918.79000161	Eh
Virial Ratio	2.00237944
Dispersion correction	-0.031897927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.56011	66.31481	-2.24530
y	55.23590	-54.94804	0.28786
z	-0.10834	-0.94664	-1.05498
μ [Debye]			6.34800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11452974	Eh
Final Single Point Energy	-3928.14642766
CPCM Dielectric	-0.02266721	Eh
Nuclear Repulsion	3562.94240501	Eh
Dispersion correction	-0.031897927	Eh

Report data

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