Halfenprox_CONF231_octanol

Title:	Halfenprox_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460289
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_CONF231_octanol
Br	1.609786	-4.316722	0.270604
F	2.264792	-3.402021	2.707090
F	2.534987	-1.956757	1.146036
O	-3.777934	1.525796	-0.133784
O	0.518366	-2.411123	1.975554
O	1.851128	2.515350	-0.313245
C	-3.606283	-0.486080	-1.461037
C	-3.510305	1.043300	-1.431355
C	-2.509792	-1.050741	-0.565876
C	-3.394956	-0.938661	-2.910469
C	-5.005069	-0.924019	-1.029202
C	-1.169864	-0.841187	-0.895099
C	-2.773083	-1.743270	0.611659
C	-3.054588	2.682693	0.229360
C	-0.130862	-1.283267	-0.093879
C	-1.748416	-2.210101	1.424190
C	-0.434575	-1.973213	1.068866
C	-1.669955	2.342124	0.717063
C	-0.546887	2.664900	-0.034445
C	-1.518153	1.642162	1.912820
C	0.717558	2.301086	0.418945
C	-0.255502	1.288108	2.356297
C	0.871028	1.619267	1.615649
C	1.704111	-2.898199	1.614661
C	2.020692	3.650308	-1.053457
C	1.623663	4.904927	-0.606380
C	2.684632	3.508928	-2.264687
C	1.895595	6.018533	-1.388758
C	2.959281	4.632426	-3.030186
C	2.562846	5.890974	-2.599621
H	-2.515148	1.350624	-1.774785
H	-4.233078	1.467319	-2.142879
H	-2.435973	-0.615129	-3.316882
H	-3.438374	-2.025834	-2.988976
H	-4.175014	-0.530147	-3.556183
H	-5.260249	-0.615065	-0.015701
H	-5.115729	-2.008493	-1.084092
H	-5.750060	-0.488312	-1.697701
H	-0.906627	-0.299718	-1.794816
H	-3.790539	-1.936133	0.922482
H	-3.003925	3.400587	-0.597875
H	-3.621229	3.161538	1.031464
H	0.883718	-1.057852	-0.388248
H	-1.977140	-2.747729	2.335791
H	-0.665574	3.191827	-0.974257
H	-2.389711	1.380705	2.500731
H	-0.138919	0.752515	3.289642
H	1.860331	1.342907	1.958437
H	1.114423	5.022175	0.342091
H	2.991109	2.525061	-2.597865
H	1.587329	6.995835	-1.040177
H	3.483169	4.518543	-3.970574
H	2.775327	6.765488	-3.200318

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	1.956424
F2	C24	1.327253
F3	C24	1.340253
O4	C14	1.411918
O4	C8	1.410006
O5	C24	1.331720
O5	C17	1.386342
O6	C25	1.365575
O6	C21	1.366379
C7	C8	1.532676
C7	C11	1.528030
C7	C10	1.533082
C7	C9	1.523958
C8	H32	1.099299
C8	H31	1.096690
C9	C12	1.395603
C9	C13	1.391225
C10	H34	1.090868
C10	H33	1.090639
C10	H35	1.091934
C11	H38	1.091670
C11	H37	1.091486
C11	H36	1.089841
C12	H39	1.082577
C12	C15	1.384526
C13	H40	1.081214
C13	C16	1.388553
C14	H42	1.092587
C14	C18	1.507000
C14	H41	1.096474
C15	H43	1.080203
C15	C17	1.385728
C16	H44	1.082763
C16	C17	1.381503
C18	C20	1.393853
C18	C19	1.389327
C19	H45	1.083967
C19	C21	1.391670
C20	H46	1.083334
C20	C22	1.384310
C21	C23	1.385832
C22	C23	1.388271
C22	H47	1.082397
C23	H48	1.082866
C25	C26	1.389812
C25	C27	1.388482
C26	C28	1.387869
C26	H49	1.082899
C27	C29	1.386964
C27	H50	1.083019
C28	H51	1.082431
C28	C30	1.388411
C29	H52	1.082478
C29	C30	1.387981
C30	H53	1.082017

Solvation input


CPCM Dielectric	-0.02375004Eh
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	-3928.11366312	Eh
Nuclear Repulsion	3530.33083933	Eh
Electronic Energy	-7458.44450245	Eh
One Electron Energy	-12458.04626173	Eh
Two Electron Energy	4999.60175928	Eh
Potential Energy	-7846.90547118	Eh
Kinetic Energy	3918.79180805	Eh
Virial Ratio	2.00237876
Dispersion correction	-0.032191278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.78477	50.67240	-1.11236
y	73.50597	-72.27217	1.23380
z	-23.91445	22.78755	-1.12690
μ [Debye]			5.10231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11366312	Eh
Final Single Point Energy	-3928.1458544
CPCM Dielectric	-0.02375004	Eh
Nuclear Repulsion	3530.33083933	Eh
Dispersion correction	-0.032191278	Eh

Report data

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