Halfenprox_CONF338_octanol

Title:	Halfenprox_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460317
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_CONF338_octanol
Br	1.487043	-3.863079	-0.564206
F	1.127701	-5.875255	1.179917
F	1.297098	-3.950189	2.107446
O	-2.229565	0.696159	-1.693701
O	-0.589950	-4.602014	1.124383
O	1.886594	4.277239	0.582202
C	-3.839956	-0.073871	-0.095443
C	-2.942327	1.081470	-0.542640
C	-2.965109	-1.284258	0.211362
C	-4.881625	-0.359066	-1.177115
C	-4.578933	0.369057	1.173030
C	-3.070562	-2.485095	-0.483844
C	-2.008014	-1.212103	1.225652
C	-1.282234	1.643034	-2.119791
C	-2.258860	-3.571092	-0.184561
C	-1.194559	-2.285877	1.548693
C	-1.326547	-3.461606	0.827905
C	-0.098367	1.749017	-1.190662
C	0.340986	2.991781	-0.755081
C	0.557657	0.597124	-0.760068
C	1.446087	3.082743	0.084890
C	1.645562	0.698730	0.091096
C	2.103294	1.939872	0.512638
C	0.742151	-4.609137	1.082147
C	1.888389	5.397469	-0.202230
C	2.299320	5.373117	-1.529625
C	1.519319	6.591223	0.401783
C	2.327277	6.557980	-2.251012
C	1.562810	7.769765	-0.329090
C	1.960326	7.758992	-1.658583
H	-3.561681	1.966469	-0.751544
H	-2.259495	1.358378	0.271452
H	-5.566789	-1.152996	-0.873501
H	-5.481467	0.536623	-1.351129
H	-4.440525	-0.645386	-2.132311
H	-5.226461	-0.427576	1.542612
H	-5.207549	1.238045	0.966792
H	-3.897984	0.643476	1.979600
H	-3.792296	-2.600117	-1.280290
H	-1.884249	-0.299683	1.795193
H	-0.945921	1.311892	-3.105841
H	-1.740200	2.632212	-2.254272
H	-2.358298	-4.496389	-0.737707
H	-0.487810	-2.189953	2.360990
H	-0.188122	3.885481	-1.066138
H	0.218360	-0.376747	-1.089834
H	2.156181	-0.194639	0.426843
H	2.957929	2.020586	1.172492
H	2.600227	4.445607	-2.000408
H	1.205693	6.595715	1.438127
H	2.645907	6.539008	-3.285243
H	1.276699	8.699325	0.145804
H	1.987951	8.678596	-2.228014

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	1.954979
F2	C24	1.327126
F3	C24	1.339185
O4	C8	1.407635
O4	C14	1.405547
O5	C17	1.389606
O5	C24	1.332789
O6	C25	1.367572
O6	C21	1.366816
C7	C8	1.529881
C7	C11	1.533394
C7	C9	1.524639
C7	C10	1.528537
C8	H32	1.098036
C8	H31	1.100211
C9	C13	1.396432
C9	C12	1.391561
C10	H35	1.090389
C10	H33	1.091767
C10	H34	1.091948
C11	H38	1.090666
C11	H37	1.092169
C11	H36	1.091104
C12	C15	1.388460
C12	H39	1.080952
C13	H40	1.082684
C13	C16	1.385300
C14	H42	1.098313
C14	H41	1.093186
C14	C18	1.508660
C15	C17	1.380682
C15	H43	1.082605
C16	H44	1.080982
C16	C17	1.385386
C18	C20	1.393785
C18	C19	1.388245
C19	H45	1.084164
C19	C21	1.391069
C20	C22	1.385042
C20	H46	1.082725
C21	C23	1.386017
C22	C23	1.388398
C22	H47	1.082389
C23	H48	1.082739
C25	C27	1.387838
C25	C26	1.389761
C26	C28	1.387473
C26	H49	1.082800
C27	C29	1.387454
C27	H50	1.082770
C28	H51	1.082367
C28	C30	1.388544
C29	H52	1.082343
C29	C30	1.387691
C30	H53	1.081983

Solvation input


CPCM Dielectric	-0.02257641Eh
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	-3928.11637850	Eh
Nuclear Repulsion	3399.98510317	Eh
Electronic Energy	-7328.10148168	Eh
One Electron Energy	-12196.88430454	Eh
Two Electron Energy	4868.78282287	Eh
Potential Energy	-7846.90387799	Eh
Kinetic Energy	3918.78749948	Eh
Virial Ratio	2.00238055
Dispersion correction	-0.028930480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.48526	44.27907	-1.20619
y	81.65189	-80.01762	1.63427
z	-5.79042	5.30857	-0.48185
μ [Debye]			5.30616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1163785	Eh
Final Single Point Energy	-3928.14530898
CPCM Dielectric	-0.02257641	Eh
Nuclear Repulsion	3399.98510317	Eh
Dispersion correction	-0.028930480	Eh

Report data

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