Halfenprox_CONF287_octanol

Title:	Halfenprox_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418878
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_CONF287_octanol
Br	4.251295	-2.639725	-0.003711
F	2.359397	-2.030176	-1.803296
F	1.946874	-3.821147	-0.706730
O	-3.871004	0.819812	0.297942
O	1.719239	-1.864494	0.322556
O	0.148489	3.702508	-0.742962
C	-3.977508	-1.566767	-0.012031
C	-4.398042	-0.361894	0.839214
C	-2.457212	-1.689503	0.033857
C	-4.481069	-1.405211	-1.450416
C	-4.673326	-2.789370	0.590819
C	-1.819896	-2.562017	0.915139
C	-1.644802	-0.883922	-0.767249
C	-4.071357	1.959262	1.092768
C	-0.436505	-2.641696	0.991098
C	-0.261094	-0.935812	-0.694405
C	0.329682	-1.822846	0.186224
C	-3.226805	3.084481	0.564222
C	-1.915786	2.838911	0.164178
C	-3.735197	4.376281	0.494731
C	-1.124539	3.887536	-0.282042
C	-2.936040	5.415810	0.038600
C	-1.626452	5.181049	-0.346679
C	2.408359	-2.571472	-0.578535
C	1.016640	2.836816	-0.141730
C	1.981488	2.266772	-0.963725
C	1.010989	2.575418	1.223312
C	2.948801	1.438564	-0.415161
C	1.978893	1.734394	1.755380
C	2.952299	1.166692	0.946334
H	-5.496696	-0.315447	0.879121
H	-4.044849	-0.504971	1.871282
H	-4.211264	-2.273826	-2.053754
H	-5.570044	-1.325697	-1.457839
H	-4.092249	-0.521757	-1.954109
H	-4.360862	-3.710286	0.096142
H	-5.753623	-2.701351	0.465214
H	-4.485318	-2.901540	1.659666
H	-2.394494	-3.207587	1.564696
H	-2.081006	-0.189897	-1.471007
H	-5.128527	2.256392	1.106898
H	-3.790417	1.753610	2.136040
H	0.034002	-3.326438	1.685100
H	0.336517	-0.274703	-1.308127
H	-1.516392	1.832975	0.201763
H	-4.758980	4.570746	0.790121
H	-3.336193	6.419789	-0.018997
H	-0.999282	5.988177	-0.703835
H	1.976682	2.480456	-2.025464
H	0.272939	3.023829	1.875880
H	3.702866	1.006485	-1.060507
H	1.973032	1.532728	2.818872
H	3.704876	0.518280	1.374025

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	1.931708
F2	C24	1.339940
F3	C24	1.338316
O4	C8	1.402560
O4	C14	1.403651
O5	C17	1.396850
O5	C24	1.336663
O6	C25	1.365499
O6	C21	1.366486
C7	C8	1.534010
C7	C9	1.525932
C7	C10	1.532523
C7	C11	1.530473
C8	H31	1.100359
C8	H32	1.100173
C9	C13	1.396690
C9	C12	1.394314
C10	H35	1.088751
C10	H34	1.091899
C10	H33	1.091469
C11	H36	1.091066
C11	H37	1.091130
C11	H38	1.091038
C12	H39	1.081133
C12	C15	1.387764
C13	C16	1.386595
C13	H40	1.080380
C14	C18	1.502913
C14	H42	1.099835
C14	H41	1.098223
C15	C17	1.380355
C15	H43	1.082537
C16	H44	1.082062
C16	C17	1.382517
C18	C20	1.389978
C18	C19	1.392520
C19	H45	1.082975
C19	C21	1.387371
C20	C22	1.388282
C20	H46	1.083145
C21	C23	1.388982
C22	H47	1.082319
C22	C23	1.385126
C23	H48	1.082755
C25	C27	1.389856
C25	C26	1.389805
C26	C28	1.386559
C26	H49	1.083039
C27	C29	1.388256
C27	H50	1.082421
C28	H51	1.082487
C28	C30	1.388379
C29	H52	1.082460
C29	C30	1.387213
C30	H53	1.081541

Solvation input


CPCM Dielectric	-0.02169049Eh
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	-3928.11314937	Eh
Nuclear Repulsion	3523.64991799	Eh
Electronic Energy	-7451.76306736	Eh
One Electron Energy	-12444.83048181	Eh
Two Electron Energy	4993.06741445	Eh
Potential Energy	-7846.91631994	Eh
Kinetic Energy	3918.80317057	Eh
Virial Ratio	2.00237572
Dispersion correction	-0.031736337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-90.43747	88.53127	-1.90620
y	40.23760	-40.34945	-0.11186
z	8.27926	-7.07183	1.20744
μ [Debye]			5.74244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11314937	Eh
Final Single Point Energy	-3928.14488571
CPCM Dielectric	-0.02169049	Eh
Nuclear Repulsion	3523.64991799	Eh
Dispersion correction	-0.031736337	Eh

Report data

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