Halfenprox_CONF164_octanol

Title:	Halfenprox_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418904
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_CONF164_octanol
Br	1.836212	-3.823100	0.840380
F	2.590792	-1.444166	-0.145067
F	2.851238	-3.059414	-1.531307
O	-4.300955	0.949909	-0.700253
O	0.871879	-2.297690	-1.271060
O	0.611315	3.309131	0.755658
C	-4.141161	-0.779776	0.976096
C	-4.275179	0.720596	0.691429
C	-2.800554	-1.247880	0.423603
C	-5.325227	-1.526510	0.361660
C	-4.191364	-0.977402	2.494875
C	-1.612210	-0.768394	0.976870
C	-2.694092	-2.104057	-0.667829
C	-3.722823	2.168622	-1.115109
C	-0.369087	-1.102755	0.465531
C	-1.459550	-2.467625	-1.187628
C	-0.307249	-1.957204	-0.623318
C	-2.218621	2.088528	-1.150400
C	-1.446276	2.777737	-0.225854
C	-1.590030	1.274326	-2.091408
C	-0.061373	2.647423	-0.231865
C	-0.210867	1.154076	-2.092776
C	0.566675	1.832120	-1.162149
C	2.013340	-2.550400	-0.636071
C	1.895703	3.739851	0.559060
C	2.809015	3.503169	1.576563
C	2.265758	4.448864	-0.577834
C	4.104400	3.987526	1.457106
C	3.567197	4.915782	-0.689414
C	4.490369	4.689437	0.323601
H	-5.199723	1.099087	1.150211
H	-3.445265	1.253784	1.170475
H	-5.265930	-2.598476	0.558732
H	-6.255946	-1.166020	0.803599
H	-5.406103	-1.392306	-0.716901
H	-3.423723	-0.407564	3.020092
H	-4.058230	-2.028710	2.754890
H	-5.158111	-0.660080	2.890923
H	-1.637010	-0.088458	1.818972
H	-3.579181	-2.507497	-1.139654
H	-4.107861	2.362740	-2.118798
H	-4.046234	3.002767	-0.480547
H	0.513011	-0.667751	0.912130
H	-1.399009	-3.132940	-2.039560
H	-1.917410	3.418702	0.510955
H	-2.180474	0.733262	-2.820989
H	0.275486	0.515709	-2.819352
H	1.642499	1.711472	-1.166144
H	2.503844	2.951882	2.457460
H	1.549101	4.640699	-1.366964
H	4.814934	3.808046	2.253954
H	3.857388	5.467688	-1.574374
H	5.502280	5.061405	0.230650

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	1.957306
F2	C24	1.341003
F3	C24	1.327635
O4	C14	1.411242
O4	C8	1.410683
O5	C17	1.387748
O5	C24	1.330416
O6	C21	1.365858
O6	C25	1.368877
C7	C11	1.532405
C7	C9	1.523679
C7	C10	1.528776
C7	C8	1.533008
C8	H32	1.096600
C8	H31	1.099326
C9	C13	1.391257
C9	C12	1.395770
C10	H33	1.091542
C10	H35	1.089883
C10	H34	1.091559
C11	H36	1.090798
C11	H38	1.091855
C11	H37	1.091137
C12	H39	1.082619
C12	C15	1.385142
C13	C16	1.387972
C13	H40	1.081094
C14	H42	1.096842
C14	C18	1.506746
C14	H41	1.092395
C15	H43	1.080174
C15	C17	1.385460
C16	H44	1.082634
C16	C17	1.380860
C18	C19	1.387916
C18	C20	1.394112
C19	C21	1.391033
C19	H45	1.084293
C20	H46	1.083357
C20	C22	1.384396
C21	C23	1.387297
C22	C23	1.389382
C22	H47	1.082573
C23	H48	1.082575
C25	C26	1.387613
C25	C27	1.390024
C26	C28	1.388126
C26	H49	1.083063
C27	H50	1.083109
C27	C29	1.387158
C28	H51	1.082607
C28	C30	1.387979
C29	H52	1.082573
C29	C30	1.389129
C30	H53	1.082111

Solvation input


CPCM Dielectric	-0.02302994Eh
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	-3928.11360887	Eh
Nuclear Repulsion	3539.98540573	Eh
Electronic Energy	-7468.09901460	Eh
One Electron Energy	-12477.40213403	Eh
Two Electron Energy	5009.30311942	Eh
Potential Energy	-7846.89675446	Eh
Kinetic Energy	3918.78314559	Eh
Virial Ratio	2.00238096
Dispersion correction	-0.032247632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.11828	55.32534	-0.79293
y	60.72661	-59.91889	0.80772
z	-2.12030	2.48486	0.36457
μ [Debye]			3.02257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11360887	Eh
Final Single Point Energy	-3928.1458565
CPCM Dielectric	-0.02302994	Eh
Nuclear Repulsion	3539.98540573	Eh
Dispersion correction	-0.032247632	Eh

Report data

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