Halfenprox_CONF168_octanol

Title:	Halfenprox_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418903
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_CONF168_octanol
Br	3.061649	-2.859667	-0.779235
F	3.411678	-3.017867	1.876908
F	2.899121	-1.048216	1.201870
O	-3.490906	0.848913	-0.025613
O	1.363688	-2.642132	1.409232
O	0.635857	3.497147	0.971551
C	-3.517323	-1.246559	-1.195913
C	-4.244976	-0.318409	-0.213697
C	-2.179903	-1.639504	-0.576582
C	-3.333487	-0.544344	-2.545089
C	-4.423787	-2.459602	-1.420051
C	-1.045750	-0.844946	-0.730551
C	-2.053602	-2.769151	0.231724
C	-3.933784	1.677799	1.015365
C	0.156557	-1.129959	-0.097546
C	-0.857992	-3.089564	0.854359
C	0.240386	-2.263311	0.693055
C	-2.963727	2.815826	1.174617
C	-1.600997	2.603922	0.990394
C	-3.416832	4.083181	1.525758
C	-0.714032	3.663022	1.121318
C	-2.516265	5.126039	1.688118
C	-1.160964	4.928788	1.471912
C	2.612371	-2.347589	1.054826
C	1.149559	2.767638	-0.062714
C	0.520310	2.644381	-1.296671
C	2.392951	2.184954	0.152697
C	1.140204	1.918561	-2.304817
C	3.006098	1.476858	-0.869822
C	2.380002	1.329596	-2.100136
H	-5.242641	-0.077842	-0.610811
H	-4.397297	-0.843291	0.740956
H	-2.820235	-1.194826	-3.255640
H	-4.307993	-0.296766	-2.970654
H	-2.769154	0.384790	-2.482350
H	-3.934149	-3.211931	-2.040250
H	-5.335697	-2.152940	-1.935060
H	-4.731206	-2.940086	-0.490179
H	-1.072940	0.039932	-1.350134
H	-2.894829	-3.429299	0.392435
H	-4.939204	2.072182	0.815154
H	-4.002376	1.112333	1.956445
H	0.983913	-0.448239	-0.236949
H	-0.784267	-3.976817	1.470466
H	-1.229540	1.617135	0.744166
H	-4.476523	4.258585	1.666452
H	-2.873994	6.110029	1.962361
H	-0.456797	5.744817	1.574871
H	-0.440077	3.106857	-1.484703
H	2.878103	2.293486	1.114865
H	0.643980	1.820969	-3.262042
H	3.975636	1.028289	-0.697316
H	2.854273	0.763881	-2.891078

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	1.956490
F2	C24	1.328150
F3	C24	1.338737
O4	C14	1.402436
O4	C8	1.402369
O5	C17	1.384999
O5	C24	1.331003
O6	C25	1.365935
O6	C21	1.368263
C7	C8	1.534826
C7	C9	1.525342
C7	C10	1.532050
C7	C11	1.530813
C8	H31	1.100412
C8	H32	1.100030
C9	C13	1.394781
C9	C12	1.393317
C10	H33	1.091530
C10	H34	1.091816
C10	H35	1.088898
C11	H36	1.091050
C11	H37	1.091263
C11	H38	1.090886
C12	H39	1.080570
C12	C15	1.388333
C13	H40	1.081335
C13	C16	1.385576
C14	C18	1.503821
C14	H41	1.098404
C14	H42	1.100040
C15	C17	1.384400
C15	H43	1.081061
C16	C17	1.383888
C16	H44	1.082701
C18	C20	1.390968
C18	C19	1.391357
C19	H45	1.082754
C19	C21	1.387639
C20	C22	1.387420
C20	H46	1.083285
C21	C23	1.387382
C22	C23	1.386540
C22	H47	1.082320
C23	H48	1.082753
C25	C27	1.389945
C25	C26	1.390610
C26	C28	1.388323
C26	H49	1.082397
C27	H50	1.083014
C27	C29	1.386685
C28	C30	1.387758
C28	H51	1.082609
C29	H52	1.082117
C29	C30	1.388292
C30	H53	1.081922

Solvation input


CPCM Dielectric	-0.02078668Eh
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	-3928.11350345	Eh
Nuclear Repulsion	3582.98669274	Eh
Electronic Energy	-7511.10019619	Eh
One Electron Energy	-12563.25269298	Eh
Two Electron Energy	5052.15249679	Eh
Potential Energy	-7846.88900085	Eh
Kinetic Energy	3918.77549740	Eh
Virial Ratio	2.00238289
Dispersion correction	-0.032560426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.91449	74.60320	-2.31129
y	42.35473	-42.50074	-0.14601
z	-6.27044	5.80069	-0.46975
μ [Debye]			6.00642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11350345	Eh
Final Single Point Energy	-3928.14606388
CPCM Dielectric	-0.02078668	Eh
Nuclear Repulsion	3582.98669274	Eh
Dispersion correction	-0.032560426	Eh

Report data

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