Halfenprox_CONF218_octanol

Title:	Halfenprox_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418894
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_CONF218_octanol
Br	1.511522	-3.975224	1.668816
F	2.689991	-2.488506	-0.230947
F	2.212258	-4.476784	-0.877425
O	-3.675479	1.415565	-0.821619
O	0.616110	-3.056528	-0.795461
O	1.725169	3.215904	-1.493010
C	-3.335871	0.447042	1.357788
C	-3.310365	1.719384	0.504877
C	-2.281561	-0.511717	0.816283
C	-4.740581	-0.156203	1.344151
C	-3.005382	0.847737	2.799760
C	-2.605585	-1.690002	0.150581
C	-0.926631	-0.199119	0.935848
C	-3.097202	2.252972	-1.799250
C	-1.624171	-2.530978	-0.354989
C	0.070888	-1.014237	0.426255
C	-0.294104	-2.188453	-0.212221
C	-1.654448	1.897960	-2.048974
C	-0.636266	2.752077	-1.648038
C	-1.333133	0.678234	-2.642985
C	0.692886	2.385725	-1.834913
C	-0.007581	0.330554	-2.840880
C	1.014752	1.176809	-2.429833
C	1.743702	-3.437187	-0.196900
C	1.677581	3.914213	-0.318023
C	2.158464	5.215695	-0.330977
C	1.222928	3.340562	0.863312
C	2.181971	5.946479	0.848706
C	1.239098	4.087128	2.032086
C	1.716411	5.391136	2.032156
H	-4.005697	2.458928	0.927169
H	-2.308888	2.164871	0.554836
H	-4.795430	-1.050978	1.966867
H	-5.453572	0.565067	1.747648
H	-5.085596	-0.424739	0.346061
H	-3.778343	1.508144	3.197527
H	-2.055450	1.377373	2.883218
H	-2.954569	-0.028803	3.447248
H	-3.637303	-1.984338	0.019156
H	-0.622380	0.712423	1.433482
H	-3.681575	2.107655	-2.710508
H	-3.187387	3.311431	-1.525234
H	-1.897493	-3.447341	-0.862622
H	1.102875	-0.707704	0.525157
H	-0.884205	3.705429	-1.195245
H	-2.120972	0.005048	-2.958502
H	0.240822	-0.613438	-3.308706
H	2.052165	0.901929	-2.574065
H	2.514174	5.650372	-1.256625
H	0.865399	2.319000	0.878053
H	2.558137	6.961325	0.836385
H	0.881933	3.638361	2.950149
H	1.729700	5.967427	2.947780

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	1.955579
F2	C24	1.340380
F3	C24	1.327939
O4	C8	1.408973
O4	C14	1.411176
O5	C17	1.386439
O5	C24	1.332156
O6	C25	1.367660
O6	C21	1.368102
C7	C9	1.524472
C7	C10	1.528823
C7	C8	1.531980
C7	C11	1.532665
C8	H31	1.099428
C8	H32	1.097229
C9	C13	1.395653
C9	C12	1.391584
C10	H34	1.091511
C10	H33	1.091515
C10	H35	1.089647
C11	H37	1.090803
C11	H36	1.091707
C11	H38	1.090938
C12	H39	1.080902
C12	C15	1.387809
C13	C16	1.385333
C13	H40	1.082182
C14	C18	1.506630
C14	H41	1.092245
C14	H42	1.097066
C15	H43	1.082644
C15	C17	1.380864
C16	H44	1.081083
C16	C17	1.385516
C18	C19	1.388150
C18	C20	1.394211
C19	C21	1.391324
C19	H45	1.084147
C20	H46	1.083245
C20	C22	1.384605
C21	C23	1.385282
C22	C23	1.389342
C22	H47	1.082445
C23	H48	1.082861
C25	C26	1.387542
C25	C27	1.389726
C26	C28	1.387894
C26	H49	1.082727
C27	H50	1.082420
C27	C29	1.386959
C28	C30	1.387698
C28	H51	1.082389
C29	C30	1.388620
C29	H52	1.082496
C30	H53	1.081968

Solvation input


CPCM Dielectric	-0.02463150Eh
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	-3928.11388316	Eh
Nuclear Repulsion	3553.90554674	Eh
Electronic Energy	-7482.01942990	Eh
One Electron Energy	-12504.54525191	Eh
Two Electron Energy	5022.52582201	Eh
Potential Energy	-7846.91238967	Eh
Kinetic Energy	3918.79850650	Eh
Virial Ratio	2.00237710
Dispersion correction	-0.033214456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.45805	49.28272	-1.17533
y	76.77929	-75.42969	1.34960
z	-7.64065	8.48936	0.84871
μ [Debye]			5.03452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11388316	Eh
Final Single Point Energy	-3928.14709762
CPCM Dielectric	-0.0246315	Eh
Nuclear Repulsion	3553.90554674	Eh
Dispersion correction	-0.033214456	Eh

Report data

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