Halfenprox_CONF7_octanol

Title:	Halfenprox_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418811
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_CONF7_octanol
Br	3.795303	-1.861175	-1.741166
F	1.923196	-3.174311	-0.334013
F	2.767068	-1.495467	0.700515
O	-4.566852	0.478794	-0.404044
O	1.341288	-1.125562	-0.967283
O	0.192465	2.129738	-0.466089
C	-4.123543	-1.662321	0.605608
C	-4.620193	-0.227283	0.813504
C	-2.655874	-1.597099	0.195886
C	-4.990863	-2.369413	-0.437634
C	-4.295916	-2.404070	1.935563
C	-2.245878	-1.738074	-1.127652
C	-1.670765	-1.308966	1.141334
C	-4.644252	1.873804	-0.259288
C	-0.913164	-1.608174	-1.493726
C	-0.334608	-1.170439	0.797194
C	0.031368	-1.320070	-0.528968
C	-3.349517	2.499019	0.199994
C	-2.134141	2.017349	-0.275324
C	-3.356364	3.582874	1.070215
C	-0.946710	2.626059	0.101611
C	-2.163032	4.192935	1.433028
C	-0.949811	3.728032	0.949621
C	2.317553	-1.906977	-0.493509
C	1.369148	2.048025	0.220397
C	1.441796	1.831708	1.591626
C	2.527801	2.117673	-0.543311
C	2.687130	1.697987	2.191066
C	3.762894	1.972287	0.068279
C	3.851074	1.767288	1.438695
H	-5.651802	-0.247793	1.194505
H	-4.004395	0.259216	1.581798
H	-4.999696	-1.873603	-1.407369
H	-4.659268	-3.397776	-0.593149
H	-6.024983	-2.408914	-0.089951
H	-3.883833	-3.412530	1.878706
H	-5.355518	-2.494284	2.181523
H	-3.817444	-1.895073	2.772823
H	-2.961929	-1.958160	-1.906890
H	-1.934554	-1.171563	2.181716
H	-4.904088	2.271153	-1.244630
H	-5.456611	2.163726	0.420194
H	-0.616900	-1.718739	-2.529101
H	0.389048	-0.927385	1.563029
H	-2.098878	1.171221	-0.951308
H	-4.294868	3.955775	1.462646
H	-2.174198	5.043741	2.102297
H	-0.028367	4.221548	1.231082
H	0.546148	1.758869	2.194781
H	2.457033	2.276200	-1.612215
H	2.740721	1.529049	3.259005
H	4.660969	2.022465	-0.533640
H	4.816609	1.657145	1.914518

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	1.934552
F2	C24	1.336822
F3	C24	1.340559
O4	C8	1.408479
O4	C14	1.404634
O5	C24	1.337223
O5	C17	1.394935
O6	C25	1.364743
O6	C21	1.366140
C7	C8	1.532715
C7	C9	1.525181
C7	C11	1.532542
C7	C10	1.529894
C8	H32	1.098255
C8	H31	1.099909
C9	C12	1.392740
C9	C13	1.395468
C10	H34	1.091637
C10	H33	1.089170
C10	H35	1.091718
C11	H37	1.091509
C11	H38	1.090421
C11	H36	1.090888
C12	H39	1.080916
C12	C15	1.388168
C13	H40	1.082062
C13	C16	1.386700
C14	H42	1.098034
C14	C18	1.509362
C14	H41	1.093755
C15	C17	1.380544
C15	H43	1.082589
C16	H44	1.081322
C16	C17	1.383847
C18	C19	1.391069
C18	C20	1.389990
C19	H45	1.083573
C19	C21	1.386579
C20	C22	1.388470
C20	H46	1.083442
C21	C23	1.390495
C22	H47	1.082551
C22	C23	1.386262
C23	H48	1.082514
C25	C26	1.390086
C25	C27	1.389452
C26	C28	1.388548
C26	H49	1.082260
C27	C29	1.385869
C27	H50	1.082910
C28	C30	1.387671
C28	H51	1.082546
C29	H52	1.082295
C29	C30	1.388467
C30	H53	1.082034

Solvation input


CPCM Dielectric	-0.02294428Eh
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	-3928.11305777	Eh
Nuclear Repulsion	3629.29028970	Eh
Electronic Energy	-7557.40334747	Eh
One Electron Energy	-12656.80783770	Eh
Two Electron Energy	5099.40449024	Eh
Potential Energy	-7846.90149868	Eh
Kinetic Energy	3918.78844091	Eh
Virial Ratio	2.00237946
Dispersion correction	-0.034583493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.76835	82.27377	-1.49458
y	28.71189	-28.23083	0.48105
z	30.62231	-29.41721	1.20509
μ [Debye]			5.03086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11305777	Eh
Final Single Point Energy	-3928.14764126
CPCM Dielectric	-0.02294428	Eh
Nuclear Repulsion	3629.2902897	Eh
Dispersion correction	-0.034583493	Eh

Report data

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