Halfenprox_CONF48_octanol

Title:	Halfenprox_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412019
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_CONF48_octanol
Br	1.772033	-1.373967	2.150692
F	3.147104	-1.651712	-0.137196
F	3.289519	-3.359795	1.150759
O	-3.993911	0.256255	0.507522
O	1.490757	-3.128968	0.016239
O	1.027430	3.261315	0.560543
C	-3.528586	-0.958470	-1.606321
C	-3.767606	0.377646	-0.879462
C	-2.190574	-1.554186	-1.186676
C	-3.508161	-0.650865	-3.109548
C	-4.701007	-1.897785	-1.330875
C	-2.085739	-2.744588	-0.472587
C	-1.003361	-0.885805	-1.493248
C	-2.869744	0.377727	1.353776
C	-0.854721	-3.237876	-0.062450
C	0.237461	-1.365676	-1.107271
C	0.296419	-2.543340	-0.379077
C	-2.227558	1.738830	1.285688
C	-0.889371	1.859846	0.939673
C	-2.970709	2.886709	1.557311
C	-0.298926	3.116660	0.866697
C	-2.369713	4.132856	1.496480
C	-1.031034	4.258601	1.144281
C	2.441685	-2.458343	0.666697
C	1.546377	2.575848	-0.503831
C	2.836205	2.080791	-0.371364
C	0.846319	2.417760	-1.694565
C	3.432089	1.429807	-1.441745
C	1.451486	1.755540	-2.753240
C	2.742893	1.258870	-2.634497
H	-2.946058	1.072273	-1.094359
H	-4.672764	0.828699	-1.298669
H	-2.752325	0.088628	-3.377562
H	-3.308077	-1.553326	-3.689216
H	-4.474426	-0.257456	-3.431768
H	-4.818687	-2.137776	-0.274227
H	-4.597112	-2.837529	-1.876489
H	-5.631348	-1.431830	-1.661500
H	-2.968748	-3.309323	-0.207975
H	-1.029534	0.043630	-2.047845
H	-3.248235	0.199237	2.363381
H	-2.117383	-0.392963	1.158863
H	-0.795794	-4.160277	0.501346
H	1.126165	-0.816979	-1.389706
H	-0.309647	0.969711	0.722766
H	-4.017133	2.805528	1.825452
H	-2.945774	5.022497	1.716514
H	-0.562076	5.232838	1.086245
H	3.368894	2.208054	0.562725
H	-0.156640	2.811210	-1.805519
H	4.439797	1.049060	-1.336534
H	0.906475	1.633920	-3.680739
H	3.207964	0.745259	-3.465615

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	1.956156
F2	C24	1.339595
F3	C24	1.328817
O4	C14	1.412322
O4	C8	1.410558
O5	C24	1.333078
O5	C17	1.387688
O6	C21	1.368896
O6	C25	1.368234
C7	C9	1.523567
C7	C11	1.527336
C7	C10	1.534513
C7	C8	1.539695
C8	H31	1.097100
C8	H32	1.094758
C9	C13	1.396494
C9	C12	1.392110
C10	H33	1.090857
C10	H34	1.091093
C10	H35	1.091909
C11	H36	1.089931
C11	H38	1.091770
C11	H37	1.091608
C12	H39	1.081041
C12	C15	1.388147
C13	C16	1.385241
C13	H40	1.082641
C14	H41	1.092894
C14	C18	1.506533
C14	H42	1.094532
C15	H43	1.082664
C15	C17	1.381215
C16	H44	1.081958
C16	C17	1.385870
C18	C20	1.394159
C18	C19	1.387485
C19	C21	1.390515
C19	H45	1.084190
C20	C22	1.384839
C20	H46	1.083279
C21	C23	1.384581
C22	H47	1.082461
C22	C23	1.389934
C23	H48	1.082787
C25	C26	1.387907
C25	C27	1.390295
C26	H49	1.082809
C26	C28	1.387290
C27	C29	1.387644
C27	H50	1.083070
C28	C30	1.388117
C28	H51	1.082365
C29	C30	1.388709
C29	H52	1.082628
C30	H53	1.082056

Solvation input


CPCM Dielectric	-0.02080997Eh
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	-3928.11175302	Eh
Nuclear Repulsion	3696.58380375	Eh
Electronic Energy	-7624.69555677	Eh
One Electron Energy	-12789.36252025	Eh
Two Electron Energy	5164.66696348	Eh
Potential Energy	-7846.88718155	Eh
Kinetic Energy	3918.77542852	Eh
Virial Ratio	2.00238246
Dispersion correction	-0.035731079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.93093	56.84727	-1.08366
y	25.77131	-25.64622	0.12510
z	-41.34203	40.25370	-1.08833
μ [Debye]			3.91671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11175302	Eh
Final Single Point Energy	-3928.1474841
CPCM Dielectric	-0.02080997	Eh
Nuclear Repulsion	3696.58380375	Eh
Dispersion correction	-0.035731079	Eh

Report data

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