Halfenprox_CONF37_octanol

Title:	Halfenprox_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412036
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_CONF37_octanol
Br	2.539155	-3.778364	-0.305574
F	2.939924	-1.667858	1.313490
F	4.013124	-1.545943	-0.540110
O	-3.578028	0.704238	1.354974
O	1.928331	-1.083634	-0.578565
O	0.220655	3.098784	-1.124540
C	-3.744922	-1.242927	-0.026103
C	-4.181577	0.209792	0.182518
C	-2.225364	-1.262411	-0.146729
C	-4.398972	-1.753609	-1.314025
C	-4.253383	-2.102764	1.132156
C	-1.598475	-0.712806	-1.267231
C	-1.402925	-1.755248	0.859137
C	-3.779267	2.073726	1.577096
C	-0.220904	-0.679530	-1.387648
C	-0.015953	-1.719073	0.770059
C	0.566241	-1.189666	-0.366954
C	-2.992783	2.964586	0.646517
C	-1.722235	2.590492	0.217790
C	-3.523760	4.183027	0.237734
C	-0.995680	3.443910	-0.600843
C	-2.786964	5.029328	-0.577711
C	-1.517350	4.667503	-0.998396
C	2.839529	-1.864181	-0.007139
C	1.268369	2.679280	-0.361106
C	2.369823	2.214458	-1.074044
C	1.306633	2.735986	1.026899
C	3.502313	1.795300	-0.397262
C	2.446623	2.298097	1.690703
C	3.545392	1.823203	0.990988
H	-3.899812	0.809813	-0.693137
H	-5.277503	0.258775	0.264292
H	-4.095780	-2.780996	-1.521299
H	-5.486567	-1.743904	-1.218368
H	-4.147178	-1.150522	-2.186986
H	-3.958939	-3.146870	1.010799
H	-5.344306	-2.073196	1.158295
H	-3.900183	-1.769098	2.107357
H	-2.185920	-0.293319	-2.073921
H	-1.827980	-2.180516	1.757283
H	-4.844184	2.336880	1.521831
H	-3.462396	2.263835	2.606699
H	0.241005	-0.258016	-2.271399
H	0.560606	-2.096264	1.602084
H	-1.306067	1.635139	0.514213
H	-4.519724	4.469114	0.554355
H	-3.205251	5.976128	-0.893941
H	-0.939253	5.318447	-1.642156
H	2.333564	2.186008	-2.156163
H	0.472308	3.116853	1.600417
H	4.354373	1.440428	-0.962411
H	2.468569	2.337251	2.772280
H	4.427213	1.485921	1.519401

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	1.960455
F2	C24	1.338911
F3	C24	1.327652
O4	C8	1.408333
O4	C14	1.401903
O5	C17	1.382502
O5	C24	1.328933
O6	C25	1.362542
O6	C21	1.368518
C7	C8	1.531203
C7	C9	1.524463
C7	C11	1.529515
C7	C10	1.532097
C8	H31	1.098266
C8	H32	1.100064
C9	C12	1.396632
C9	C13	1.389626
C10	H33	1.091060
C10	H34	1.091837
C10	H35	1.090493
C11	H38	1.089541
C11	H37	1.091637
C11	H36	1.091596
C12	H39	1.082502
C12	C15	1.383224
C13	C16	1.390300
C13	H40	1.080829
C14	H41	1.098341
C14	C18	1.509359
C14	H42	1.093906
C15	H43	1.082612
C15	C17	1.386237
C16	H44	1.080259
C16	C17	1.382758
C18	C19	1.392137
C18	C20	1.390553
C19	H45	1.083403
C19	C21	1.387935
C20	H46	1.083531
C20	C22	1.387099
C21	C23	1.388297
C22	C23	1.385573
C22	H47	1.082310
C23	H48	1.082752
C25	C27	1.389690
C25	C26	1.391956
C26	H49	1.083100
C26	C28	1.384291
C27	C29	1.389950
C27	H50	1.081703
C28	C30	1.389198
C28	H51	1.082282
C29	H52	1.082508
C29	C30	1.386513
C30	H53	1.081937

Solvation input


CPCM Dielectric	-0.02221938Eh
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	-3928.11416429	Eh
Nuclear Repulsion	3606.25660451	Eh
Electronic Energy	-7534.37076880	Eh
One Electron Energy	-12610.27298949	Eh
Two Electron Energy	5075.90222069	Eh
Potential Energy	-7846.90259472	Eh
Kinetic Energy	3918.78843043	Eh
Virial Ratio	2.00237975
Dispersion correction	-0.033440315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.10594	69.03045	-2.07548
y	53.45884	-52.98816	0.47068
z	5.32530	-5.19778	0.12752
μ [Debye]			5.41912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11416429	Eh
Final Single Point Energy	-3928.14760461
CPCM Dielectric	-0.02221938	Eh
Nuclear Repulsion	3606.25660451	Eh
Dispersion correction	-0.033440315	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License