Halfenprox_CONF51_octanol

Title:	Halfenprox_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412013
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_CONF51_octanol
Br	4.158412	-2.425006	-0.755885
F	1.893685	-3.538598	0.155497
F	2.640113	-1.964805	1.402396
O	-4.019248	0.729630	-0.972139
O	1.681516	-1.436262	-0.535177
O	0.056696	2.546706	1.488618
C	-4.002415	-1.454329	0.018437
C	-4.439869	0.005802	0.161324
C	-2.484547	-1.490670	-0.124504
C	-4.719682	-2.088540	-1.173745
C	-4.435222	-2.200955	1.284749
C	-1.855453	-1.868488	-1.307014
C	-1.670047	-1.091481	0.936977
C	-4.242162	2.111810	-0.885983
C	-0.472391	-1.871750	-1.423997
C	-0.287540	-1.073146	0.837224
C	0.298738	-1.474691	-0.350990
C	-3.321448	2.815400	0.082516
C	-2.024292	2.353714	0.285168
C	-3.760267	3.944644	0.766262
C	-1.186584	3.022139	1.167050
C	-2.909006	4.613827	1.633112
C	-1.615459	4.158721	1.837580
C	2.438778	-2.318430	0.123977
C	1.024221	2.312544	0.558212
C	0.932503	2.667016	-0.781641
C	2.178860	1.705727	1.045834
C	2.001272	2.393524	-1.628052
C	3.237089	1.450544	0.190994
C	3.154049	1.787130	-1.154315
H	-5.534291	0.053380	0.260789
H	-4.017902	0.430190	1.081938
H	-4.439844	-3.136410	-1.296647
H	-5.798510	-2.058083	-1.010257
H	-4.522231	-1.578221	-2.116300
H	-4.131359	-3.247795	1.240548
H	-5.521839	-2.176641	1.389785
H	-4.011951	-1.770531	2.192929
H	-2.434643	-2.177922	-2.165573
H	-2.112241	-0.767604	1.870830
H	-4.081295	2.510203	-1.891868
H	-5.285892	2.333065	-0.624677
H	-0.001626	-2.172333	-2.351383
H	0.306050	-0.732856	1.674871
H	-1.673750	1.466302	-0.227278
H	-4.775087	4.298154	0.627078
H	-3.256289	5.491890	2.162314
H	-0.950118	4.665775	2.524950
H	0.052117	3.154530	-1.178396
H	2.243371	1.443843	2.094897
H	1.923171	2.667913	-2.672444
H	4.131812	0.983236	0.581429
H	3.978412	1.579468	-1.823314

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	1.934595
F2	C24	1.336761
F3	C24	1.341619
O4	C8	1.409109
O4	C14	1.402689
O5	C24	1.336469
O5	C17	1.395520
O6	C25	1.362568
O6	C21	1.369375
C7	C8	1.530936
C7	C9	1.525017
C7	C11	1.532422
C7	C10	1.529050
C8	H31	1.099962
C8	H32	1.098040
C9	C12	1.391702
C9	C13	1.396246
C10	H33	1.091534
C10	H34	1.091570
C10	H35	1.089873
C11	H38	1.090511
C11	H37	1.091952
C11	H36	1.090945
C12	H39	1.080895
C12	C15	1.388004
C13	C16	1.386222
C13	H40	1.082827
C14	H41	1.093801
C14	H42	1.098457
C14	C18	1.510213
C15	C17	1.379725
C15	H43	1.082596
C16	H44	1.081572
C16	C17	1.384490
C18	C19	1.391702
C18	C20	1.391137
C19	H45	1.083042
C19	C21	1.387899
C20	C22	1.387040
C20	H46	1.083606
C21	C23	1.387574
C22	H47	1.082430
C22	C23	1.386432
C23	H48	1.082710
C25	C27	1.392549
C25	C26	1.388981
C26	C28	1.390495
C26	H49	1.081741
C27	C29	1.384095
C27	H50	1.083180
C28	C30	1.386014
C28	H51	1.082656
C29	C30	1.389260
C29	H52	1.082287
C30	H53	1.081784

Solvation input


CPCM Dielectric	-0.02259940Eh
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	-3928.11306165	Eh
Nuclear Repulsion	3589.49931183	Eh
Electronic Energy	-7517.61237348	Eh
One Electron Energy	-12576.80626384	Eh
Two Electron Energy	5059.19389036	Eh
Potential Energy	-7846.90517590	Eh
Kinetic Energy	3918.79211426	Eh
Virial Ratio	2.00237853
Dispersion correction	-0.033698496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.52717	87.52414	-2.00303
y	39.00542	-38.46221	0.54321
z	6.01924	-6.06189	-0.04266
μ [Debye]			5.27632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11306165	Eh
Final Single Point Energy	-3928.14676014
CPCM Dielectric	-0.0225994	Eh
Nuclear Repulsion	3589.49931183	Eh
Dispersion correction	-0.033698496	Eh

Report data

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