Halfenprox_CONF46_octanol

Title:	Halfenprox_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412020
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_CONF46_octanol
Br	1.494537	-1.632153	2.645425
F	2.967461	-1.332076	0.430273
F	3.320626	-3.195437	1.439917
O	-3.956974	0.225606	0.721378
O	1.553584	-3.040509	0.247747
O	0.991641	3.422396	0.239735
C	-3.636605	-1.223604	-1.261852
C	-3.865460	0.184932	-0.686056
C	-2.253885	-1.728955	-0.869398
C	-3.729798	-1.107548	-2.788446
C	-4.756999	-2.146203	-0.785077
C	-1.111987	-1.048458	-1.301482
C	-2.066073	-2.847035	-0.061630
C	-2.775328	0.508671	1.437904
C	0.163622	-1.447164	-0.937738
C	-0.797297	-3.260907	0.319937
C	0.304692	-2.552143	-0.114897
C	-2.206720	1.869656	1.127936
C	-0.863722	2.005130	0.807207
C	-3.019440	3.002222	1.161002
C	-0.338647	3.260763	0.522726
C	-2.484475	4.249233	0.884662
C	-1.140800	4.388470	0.557405
C	2.367746	-2.355846	1.052835
C	1.575291	2.623930	-0.704791
C	2.890868	2.239869	-0.482992
C	0.915542	2.247872	-1.869717
C	3.551791	1.480267	-1.437438
C	1.586902	1.480071	-2.811092
C	2.904366	1.093484	-2.603074
H	-3.098181	0.873190	-1.060895
H	-4.823516	0.552419	-1.067730
H	-3.005332	-0.404028	-3.201380
H	-3.559882	-2.075003	-3.263530
H	-4.722738	-0.763476	-3.085487
H	-5.722356	-1.741839	-1.096017
H	-4.787374	-2.256457	0.298979
H	-4.669369	-3.143679	-1.219697
H	-1.205160	-0.175292	-1.935187
H	-2.911202	-3.417195	0.297957
H	-3.059492	0.462652	2.492539
H	-2.004119	-0.254060	1.289436
H	1.022017	-0.902069	-1.308539
H	-0.673681	-4.130986	0.952202
H	-0.226504	1.128480	0.776470
H	-4.070558	2.910488	1.405798
H	-3.117067	5.127102	0.913835
H	-0.722673	5.361363	0.331429
H	3.393111	2.539397	0.428522
H	-0.106874	2.554297	-2.052967
H	4.578448	1.185521	-1.262105
H	1.072668	1.188890	-3.718237
H	3.421364	0.497319	-3.343339

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	1.955139
F2	C24	1.339905
F3	C24	1.327677
O4	C8	1.410992
O4	C14	1.410611
O5	C17	1.389152
O5	C24	1.334088
O6	C21	1.369626
O6	C25	1.367598
C7	C10	1.533833
C7	C9	1.523586
C7	C11	1.527673
C7	C8	1.538795
C8	H31	1.096777
C8	H32	1.094803
C9	C12	1.397750
C9	C13	1.392072
C10	H35	1.092039
C10	H33	1.091011
C10	H34	1.091121
C11	H36	1.091837
C11	H37	1.090072
C11	H38	1.091573
C12	C15	1.385083
C12	H39	1.082904
C13	H40	1.081031
C13	C16	1.388048
C14	C18	1.507208
C14	H41	1.093216
C14	H42	1.094790
C15	H43	1.082342
C15	C17	1.384900
C16	H44	1.082625
C16	C17	1.380510
C18	C20	1.394386
C18	C19	1.387395
C19	C21	1.390413
C19	H45	1.084208
C20	H46	1.083139
C20	C22	1.384770
C21	C23	1.384332
C22	H47	1.082441
C22	C23	1.389945
C23	H48	1.082782
C25	C26	1.388323
C25	C27	1.390590
C26	H49	1.082969
C26	C28	1.387365
C27	H50	1.082964
C27	C29	1.387959
C28	H51	1.082424
C28	C30	1.388333
C29	H52	1.082652
C29	C30	1.388680
C30	H53	1.081985

Solvation input


CPCM Dielectric	-0.02137252Eh
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	-3928.11222493	Eh
Nuclear Repulsion	3664.15385865	Eh
Electronic Energy	-7592.26608358	Eh
One Electron Energy	-12724.60641321	Eh
Two Electron Energy	5132.34032963	Eh
Potential Energy	-7846.88910829	Eh
Kinetic Energy	3918.77688336	Eh
Virial Ratio	2.00238221
Dispersion correction	-0.034636332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.24232	54.07186	-1.17047
y	25.70593	-25.74290	-0.03697
z	-46.14531	45.02037	-1.12494
μ [Debye]			4.12746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11222493	Eh
Final Single Point Energy	-3928.14686126
CPCM Dielectric	-0.02137252	Eh
Nuclear Repulsion	3664.15385865	Eh
Dispersion correction	-0.034636332	Eh

Report data

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