Halfenprox_CONF392_octanol

Title:	Halfenprox_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418850
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_CONF392_octanol
Br	0.992527	-2.904998	2.763253
F	1.910978	-3.601626	0.348583
F	1.610278	-5.278864	1.660959
O	-2.706605	1.152715	0.244236
O	-0.117914	-4.437509	0.726935
O	2.310851	3.289882	-2.042761
C	-3.735507	-0.467264	-1.192663
C	-3.028968	0.886958	-1.100263
C	-2.781294	-1.535321	-0.671279
C	-4.070506	-0.720591	-2.666744
C	-5.048843	-0.420884	-0.410769
C	-1.612902	-1.830409	-1.375571
C	-3.006688	-2.226144	0.515741
C	-1.820693	2.230918	0.414794
C	-0.703932	-2.774772	-0.927072
C	-2.107686	-3.173045	0.986789
C	-0.961199	-3.433475	0.262927
C	-0.413268	1.901493	-0.016376
C	0.294217	2.779197	-0.826005
C	0.182583	0.708001	0.388562
C	1.597174	2.476485	-1.206179
C	1.472468	0.406209	-0.015335
C	2.192780	1.290756	-0.807611
C	1.073768	-4.139299	1.245166
C	2.314561	4.643793	-1.857042
C	2.288722	5.228607	-0.595891
C	2.408046	5.430117	-2.998146
C	2.350493	6.610883	-0.489222
C	2.481140	6.809624	-2.874407
C	2.446915	7.407642	-1.621993
H	-2.128033	0.873364	-1.728314
H	-3.685037	1.673784	-1.500903
H	-3.191282	-0.693627	-3.311287
H	-4.546726	-1.693552	-2.795748
H	-4.764286	0.037866	-3.034756
H	-5.583221	-1.370405	-0.475908
H	-5.699686	0.347420	-0.832233
H	-4.915219	-0.185652	0.644984
H	-1.389174	-1.317646	-2.302377
H	-3.895648	-2.039986	1.101731
H	-2.172416	3.126634	-0.114248
H	-1.831798	2.468724	1.481813
H	0.176069	-2.994636	-1.516206
H	-2.307733	-3.704703	1.908271
H	-0.177739	3.694342	-1.166003
H	-0.362488	0.012824	1.014911
H	1.931647	-0.525588	0.289770
H	3.203897	1.060027	-1.118517
H	2.228004	4.621901	0.298800
H	2.429266	4.961726	-3.974347
H	2.330173	7.064908	0.493229
H	2.557160	7.418461	-3.766156
H	2.497297	8.484494	-1.529051

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	1.958236
F2	C24	1.339356
F3	C24	1.326399
O4	C14	1.405863
O4	C8	1.407914
O5	C24	1.333266
O5	C17	1.390869
O6	C25	1.366594
O6	C21	1.367779
C7	C11	1.529170
C7	C8	1.530246
C7	C9	1.524175
C7	C10	1.532747
C8	H32	1.100015
C8	H31	1.098325
C9	C13	1.391781
C9	C12	1.395795
C10	H33	1.090503
C10	H34	1.090908
C10	H35	1.091797
C11	H37	1.091567
C11	H38	1.089864
C11	H36	1.091510
C12	H39	1.082566
C12	C15	1.385352
C13	H40	1.080874
C13	C16	1.388061
C14	H41	1.098136
C14	H42	1.093254
C14	C18	1.508401
C15	C17	1.384259
C15	H43	1.081583
C16	H44	1.082501
C16	C17	1.380664
C18	C19	1.387948
C18	C20	1.394072
C19	C21	1.390634
C19	H45	1.084358
C20	H46	1.082907
C20	C22	1.384924
C21	C23	1.385481
C22	H47	1.082673
C22	C23	1.388875
C23	H48	1.082708
C25	C27	1.388943
C25	C26	1.390387
C26	C28	1.387761
C26	H49	1.082705
C27	H50	1.082963
C27	C29	1.386973
C28	H51	1.082479
C28	C30	1.388270
C29	C30	1.388286
C29	H52	1.082441
C30	H53	1.082029

Solvation input


CPCM Dielectric	-0.02213813Eh
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	-3928.11587852	Eh
Nuclear Repulsion	3442.18202934	Eh
Electronic Energy	-7370.29790787	Eh
One Electron Energy	-12281.31527403	Eh
Two Electron Energy	4911.01736616	Eh
Potential Energy	-7846.90825298	Eh
Kinetic Energy	3918.79237446	Eh
Virial Ratio	2.00237918
Dispersion correction	-0.030180183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19328	38.92769	-1.26559
y	65.28353	-63.90743	1.37609
z	-48.23087	47.53591	-0.69495
μ [Debye]			5.06980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11587852	Eh
Final Single Point Energy	-3928.14605871
CPCM Dielectric	-0.02213813	Eh
Nuclear Repulsion	3442.18202934	Eh
Dispersion correction	-0.030180183	Eh

Report data

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