Halfenprox_CONF121_octanol

Title:	Halfenprox_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460264
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF121_octanol
Br	3.420859	-2.221703	-2.211759
F	2.701810	-0.879622	-0.016208
F	1.424658	-0.496551	-1.698335
O	-4.223477	0.486342	-0.397744
O	1.259417	-2.447367	-0.646528
O	0.537690	2.329721	-0.376806
C	-4.086045	-1.405472	1.069137
C	-4.355925	0.096076	0.948594
C	-2.663335	-1.684073	0.597599
C	-5.134331	-2.178591	0.268733
C	-4.235830	-1.793965	2.544752
C	-2.382002	-2.458510	-0.523709
C	-1.579910	-1.140392	1.291079
C	-4.294650	1.876063	-0.595581
C	-1.077048	-2.681533	-0.943131
C	-0.269894	-1.362033	0.898590
C	-0.033630	-2.133209	-0.226629
C	-3.073394	2.604897	-0.094481
C	-1.804242	2.128209	-0.415473
C	-3.193536	3.747166	0.685902
C	-0.680130	2.804826	0.026196
C	-2.058420	4.421091	1.120742
C	-0.794750	3.959766	0.793083
C	2.073355	-1.463634	-1.045804
C	1.555629	2.190428	0.522661
C	2.845250	2.352233	0.033990
C	1.342394	1.845092	1.852288
C	3.927239	2.150233	0.876907
C	2.435763	1.655303	2.686098
C	3.730031	1.803442	2.206764
H	-5.370201	0.315397	1.313708
H	-3.661000	0.651940	1.592124
H	-4.998600	-3.256873	0.369473
H	-6.130806	-1.942008	0.646395
H	-5.126224	-1.940064	-0.794657
H	-5.253842	-1.601386	2.889435
H	-3.560759	-1.238072	3.196360
H	-4.034557	-2.856632	2.687398
H	-3.180334	-2.903907	-1.100547
H	-1.746032	-0.527294	2.168067
H	-4.394418	2.024918	-1.674050
H	-5.194779	2.300445	-0.131061
H	-0.878724	-3.286563	-1.818716
H	0.540731	-0.946271	1.481608
H	-1.682607	1.235190	-1.017907
H	-4.176259	4.114727	0.955944
H	-2.158272	5.314912	1.723036
H	0.086454	4.493042	1.127490
H	2.997729	2.620763	-1.004059
H	0.340310	1.714027	2.241031
H	4.930990	2.269644	0.489623
H	2.267778	1.382804	3.720274
H	4.576149	1.648388	2.863057

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	1.936462
F2	C24	1.340184
F3	C24	1.334861
O4	C8	1.408004
O4	C14	1.405535
O5	C17	1.395343
O5	C24	1.337777
O6	C21	1.367926
O6	C25	1.365519
C7	C8	1.530363
C7	C11	1.533233
C7	C10	1.528811
C7	C9	1.524490
C8	H32	1.098197
C8	H31	1.100075
C9	C12	1.391486
C9	C13	1.396536
C10	H34	1.091587
C10	H35	1.089844
C10	H33	1.091450
C11	H38	1.090926
C11	H36	1.091898
C11	H37	1.090564
C12	H39	1.080951
C12	C15	1.388726
C13	C16	1.385393
C13	H40	1.082864
C14	H41	1.093255
C14	H42	1.098231
C14	C18	1.507901
C15	C17	1.379404
C15	H43	1.082609
C16	C17	1.384432
C16	H44	1.081610
C18	C20	1.388600
C18	C19	1.393203
C19	H45	1.084069
C19	C21	1.384381
C20	C22	1.389874
C20	H46	1.083406
C21	C23	1.391093
C22	H47	1.082425
C22	C23	1.384573
C23	H48	1.082927
C25	C26	1.388561
C25	C27	1.390192
C26	H49	1.083007
C26	C28	1.386367
C27	C29	1.388062
C27	H50	1.082807
C28	C30	1.388407
C28	H51	1.082480
C29	C30	1.388105
C29	H52	1.082587
C30	H53	1.081979

Solvation input


CPCM Dielectric	-0.02404838Eh
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	-3928.11338830	Eh
Nuclear Repulsion	3599.17872302	Eh
Electronic Energy	-7527.29211132	Eh
One Electron Energy	-12596.45539806	Eh
Two Electron Energy	5069.16328674	Eh
Potential Energy	-7846.92436249	Eh
Kinetic Energy	3918.81097419	Eh
Virial Ratio	2.00237378
Dispersion correction	-0.032830080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.17498	76.58692	-1.58806
y	30.98970	-30.46520	0.52450
z	43.43735	-42.05051	1.38683
μ [Debye]			5.52240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1133883	Eh
Final Single Point Energy	-3928.14621838
CPCM Dielectric	-0.02404838	Eh
Nuclear Repulsion	3599.17872302	Eh
Dispersion correction	-0.032830080	Eh

Report data

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