Halfenprox_CONF671_octanol

Title:	Halfenprox_CONF671_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418813
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_CONF671_octanol
Br	1.294770	-5.805445	0.684872
F	0.807893	-6.446865	-1.882045
F	-0.949170	-5.906110	-0.775181
O	-1.214987	1.491826	-0.503574
O	0.459929	-4.363139	-1.537435
O	-0.187543	6.469260	0.035281
C	-0.039037	0.530647	1.353427
C	-1.296085	1.267842	0.884914
C	0.104076	-0.776619	0.581972
C	-0.208484	0.222496	2.845618
C	1.173948	1.448380	1.189732
C	-0.932011	-1.712527	0.597358
C	1.243791	-1.097444	-0.149059
C	-2.327087	2.151171	-1.045714
C	-0.849241	-2.915713	-0.084146
C	1.355457	-2.304105	-0.826637
C	0.309183	-3.203986	-0.787853
C	-2.389353	3.626526	-0.729674
C	-1.221317	4.341067	-0.479893
C	-3.612161	4.285744	-0.737963
C	-1.284508	5.707060	-0.239040
C	-3.661585	5.654532	-0.507931
C	-2.505643	6.373576	-0.256333
C	0.330223	-5.576517	-0.999110
C	1.060264	5.899388	-0.037952
C	1.708993	5.555566	1.137376
C	1.666558	5.708878	-1.271550
C	2.987098	5.015664	1.074454
C	2.940936	5.163086	-1.322484
C	3.603757	4.814568	-0.152406
H	-2.197574	0.685437	1.121445
H	-1.377703	2.212136	1.439989
H	0.665849	-0.301350	3.234587
H	-0.323361	1.144811	3.419276
H	-1.082992	-0.399143	3.043156
H	1.012833	2.369538	1.752641
H	1.365076	1.726353	0.152764
H	2.081775	0.987530	1.582920
H	-1.842733	-1.507495	1.146333
H	2.076689	-0.410399	-0.202524
H	-2.258470	2.024120	-2.130132
H	-3.264146	1.670712	-0.732770
H	-1.690009	-3.595273	-0.064360
H	2.253326	-2.536049	-1.385259
H	-0.270974	3.823625	-0.472431
H	-4.525774	3.733530	-0.923339
H	-4.613969	6.169208	-0.517384
H	-2.544559	7.439424	-0.069019
H	1.221255	5.712767	2.091453
H	1.147953	5.984305	-2.181715
H	3.499437	4.750642	1.990289
H	3.417950	5.012568	-2.282363
H	4.599151	4.392671	-0.197734

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	1.954112
F2	C24	1.328627
F3	C24	1.340008
O4	C14	1.401934
O4	C8	1.408774
O5	C17	1.388608
O5	C24	1.333755
O6	C21	1.363647
O6	C25	1.373732
C7	C11	1.529824
C7	C9	1.524654
C7	C10	1.533070
C7	C8	1.530729
C8	H31	1.099011
C8	H32	1.098390
C9	C13	1.391505
C9	C12	1.396294
C10	H35	1.090972
C10	H34	1.092220
C10	H33	1.090949
C11	H37	1.090459
C11	H38	1.091389
C11	H36	1.091493
C12	H39	1.082971
C12	C15	1.385264
C13	H40	1.081022
C13	C16	1.388385
C14	C18	1.510110
C14	H42	1.098569
C14	H41	1.093989
C15	H43	1.081242
C15	C17	1.385731
C16	H44	1.082601
C16	C17	1.380572
C18	C20	1.389207
C18	C19	1.391858
C19	H45	1.082106
C19	C21	1.388503
C20	C22	1.388862
C20	H46	1.083510
C21	C23	1.391299
C22	H47	1.082597
C22	C23	1.384387
C23	H48	1.082882
C25	C26	1.385806
C25	C27	1.387678
C26	C28	1.388887
C26	H49	1.082988
C27	H50	1.083149
C27	C29	1.387272
C28	H51	1.082350
C28	C30	1.387766
C29	H52	1.082389
C29	C30	1.389201
C30	H53	1.082063

Solvation input


CPCM Dielectric	-0.02388025Eh
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	-3928.11599451	Eh
Nuclear Repulsion	3313.51088691	Eh
Electronic Energy	-7241.62688142	Eh
One Electron Energy	-12023.89941435	Eh
Two Electron Energy	4782.27253293	Eh
Potential Energy	-7846.89339049	Eh
Kinetic Energy	3918.77739598	Eh
Virial Ratio	2.00238304
Dispersion correction	-0.028540193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.72942	15.46886	-0.26056
y	113.04282	-112.04305	0.99976
z	5.66688	-4.88347	0.78341
μ [Debye]			3.29567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11599451	Eh
Final Single Point Energy	-3928.1445347
CPCM Dielectric	-0.02388025	Eh
Nuclear Repulsion	3313.51088691	Eh
Dispersion correction	-0.028540193	Eh

Report data

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