Halfenprox_CONF250_octanol

Title:	Halfenprox_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412069
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_CONF250_octanol
Br	2.186819	-3.912087	-1.436378
F	3.389206	-2.296815	0.332583
F	3.909962	-1.863478	-1.703008
O	-3.592545	1.120027	0.490679
O	2.011507	-1.174034	-1.009501
O	0.548777	3.964565	-0.032913
C	-3.379246	-1.236509	0.858534
C	-4.191356	-0.118395	0.204441
C	-1.930361	-1.211551	0.382285
C	-4.007093	-2.569693	0.436715
C	-3.480726	-1.095227	2.380995
C	-1.584075	-0.760844	-0.892486
C	-0.898570	-1.687840	1.187809
C	-4.020842	2.180790	-0.323213
C	-0.273301	-0.775267	-1.337445
C	0.423502	-1.709504	0.764398
C	0.723879	-1.249667	-0.504737
C	-3.061739	3.328916	-0.177950
C	-1.691688	3.084967	-0.146994
C	-3.527607	4.636863	-0.110680
C	-0.806173	4.145836	-0.028223
C	-2.630297	5.691747	-0.017089
C	-1.266052	5.454388	0.036524
C	2.892121	-2.166564	-0.905876
C	1.126357	2.927375	0.644550
C	2.288576	2.399090	0.097493
C	0.638375	2.452956	1.857311
C	2.970435	1.397076	0.772075
C	1.324356	1.440558	2.512978
C	2.490378	0.908731	1.979316
H	-4.264120	-0.273589	-0.880730
H	-5.220982	-0.157404	0.587617
H	-3.479611	-3.409079	0.892312
H	-5.052365	-2.626384	0.750141
H	-3.973503	-2.705415	-0.645988
H	-2.955253	-0.214761	2.752624
H	-3.079852	-1.965440	2.901337
H	-4.528164	-1.008528	2.676233
H	-2.336101	-0.387095	-1.574209
H	-1.105446	-2.053298	2.184371
H	-4.053841	1.866043	-1.376573
H	-5.037414	2.505018	-0.063521
H	-0.028544	-0.415995	-2.328896
H	1.183082	-2.072175	1.442000
H	-1.317606	2.071022	-0.220170
H	-4.592758	4.832842	-0.129441
H	-2.996270	6.709042	0.033815
H	-0.562786	6.272795	0.126073
H	2.660335	2.779641	-0.845795
H	-0.260919	2.864902	2.297436
H	3.878104	0.992523	0.342990
H	0.940982	1.070598	3.455320
H	3.020176	0.122941	2.501380

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	1.955948
F2	C24	1.340835
F3	C24	1.327886
O4	C8	1.405061
O4	C14	1.403950
O5	C17	1.385097
O5	C24	1.330915
O6	C25	1.366864
O6	C21	1.367030
C7	C11	1.532366
C7	C10	1.532809
C7	C9	1.525354
C7	C8	1.528901
C8	H32	1.099307
C8	H31	1.098625
C9	C12	1.395741
C9	C13	1.392951
C10	H34	1.092723
C10	H35	1.091693
C10	H33	1.091043
C11	H38	1.091700
C11	H36	1.090619
C11	H37	1.090287
C12	H39	1.081655
C12	C15	1.384314
C13	C16	1.388388
C13	H40	1.081431
C14	C18	1.503055
C14	H41	1.099874
C14	H42	1.098172
C15	C17	1.383050
C15	H43	1.082570
C16	C17	1.382888
C16	H44	1.080572
C18	C20	1.390066
C18	C19	1.391944
C19	H45	1.083225
C19	C21	1.386970
C20	C22	1.388058
C20	H46	1.083193
C21	C23	1.388521
C22	C23	1.385777
C22	H47	1.082320
C23	H48	1.082771
C25	C27	1.390679
C25	C26	1.388924
C26	H49	1.082966
C26	C28	1.387092
C27	H50	1.082654
C27	C29	1.387595
C28	C30	1.387936
C28	H51	1.082423
C29	C30	1.388252
C29	H52	1.082522
C30	H53	1.081990

Solvation input


CPCM Dielectric	-0.02438657Eh
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	-3928.11453758	Eh
Nuclear Repulsion	3572.30675754	Eh
Electronic Energy	-7500.42129512	Eh
One Electron Energy	-12542.21204715	Eh
Two Electron Energy	5041.79075203	Eh
Potential Energy	-7846.90740071	Eh
Kinetic Energy	3918.79286313	Eh
Virial Ratio	2.00237871
Dispersion correction	-0.033097287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.37246	65.11551	-2.25695
y	54.30037	-54.65013	-0.34976
z	28.96268	-28.79253	0.17015
μ [Debye]			5.82127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11453758	Eh
Final Single Point Energy	-3928.14763487
CPCM Dielectric	-0.02438657	Eh
Nuclear Repulsion	3572.30675754	Eh
Dispersion correction	-0.033097287	Eh

Report data

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