Halfenprox_CONF148_octanol

Title:	Halfenprox_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412094
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_CONF148_octanol
Br	2.488564	-1.728348	-2.311543
F	2.625282	-3.946397	-0.808362
F	4.031027	-2.434181	-0.226930
O	-3.520419	0.733914	0.256880
O	2.003010	-2.180389	0.390256
O	0.333853	3.588054	1.847620
C	-3.682830	-1.662972	0.474899
C	-4.042443	-0.418814	-0.347883
C	-2.168737	-1.850332	0.449321
C	-4.420603	-2.835633	-0.174440
C	-4.198530	-1.523601	1.911428
C	-1.328150	-1.065152	1.243279
C	-1.555879	-2.775645	-0.390449
C	-3.617648	1.891685	-0.532502
C	0.049282	-1.182287	1.182279
C	-0.175605	-2.930400	-0.450628
C	0.621314	-2.115116	0.332673
C	-2.860595	3.002734	0.138345
C	-1.589720	2.758447	0.652376
C	-3.411307	4.274215	0.245743
C	-0.884739	3.785617	1.261962
C	-2.695193	5.294731	0.856996
C	-1.428505	5.059807	1.365757
C	2.770996	-2.631427	-0.597746
C	1.271223	2.769309	1.283774
C	2.092576	2.069192	2.157963
C	1.463798	2.679336	-0.090090
C	3.117441	1.281776	1.653206
C	2.483996	1.876537	-0.579741
C	3.315053	1.175967	0.283627
H	-3.648983	-0.533844	-1.368771
H	-5.137324	-0.347264	-0.432480
H	-4.165587	-3.783021	0.302763
H	-5.498128	-2.698329	-0.071229
H	-4.211675	-2.929278	-1.241463
H	-3.987743	-2.428206	2.484668
H	-5.281157	-1.380369	1.909452
H	-3.764232	-0.684439	2.452495
H	-1.737006	-0.339700	1.931603
H	-2.148363	-3.421314	-1.023398
H	-3.197047	1.709196	-1.532177
H	-4.664791	2.187270	-0.681825
H	0.677724	-0.551836	1.799279
H	0.224863	-3.694223	-1.101089
H	-1.156094	1.768464	0.580246
H	-4.404730	4.467234	-0.140304
H	-3.127991	6.283135	0.941547
H	-0.867489	5.850834	1.847308
H	1.934759	2.150289	3.226350
H	0.837219	3.232844	-0.778024
H	3.759555	0.743379	2.338439
H	2.633102	1.811381	-1.649621
H	4.115185	0.561374	-0.106182

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	1.957657
F2	C24	1.339678
F3	C24	1.328190
O4	C8	1.402508
O4	C14	1.404639
O5	C17	1.384435
O5	C24	1.330183
O6	C25	1.366356
O6	C21	1.366379
C7	C8	1.534347
C7	C9	1.525856
C7	C11	1.532640
C7	C10	1.530060
C8	H32	1.100473
C8	H31	1.100116
C9	C13	1.391766
C9	C12	1.397664
C10	H33	1.091009
C10	H34	1.091130
C10	H35	1.091310
C11	H38	1.088835
C11	H37	1.092063
C11	H36	1.091488
C12	C15	1.383749
C12	H39	1.080386
C13	H40	1.080995
C13	C16	1.390225
C14	C18	1.502529
C14	H41	1.099799
C14	H42	1.098261
C15	H43	1.083096
C15	C17	1.385359
C16	H44	1.080231
C16	C17	1.383231
C18	C20	1.389778
C18	C19	1.392490
C19	H45	1.083190
C19	C21	1.386965
C20	C22	1.388489
C20	H46	1.083133
C21	C23	1.389250
C22	C23	1.385108
C22	H47	1.082315
C23	H48	1.082753
C25	C26	1.388881
C25	C27	1.390210
C26	H49	1.083021
C26	C28	1.387498
C27	C29	1.387461
C27	H50	1.082694
C28	C30	1.387801
C28	H51	1.082463
C29	C30	1.388113
C29	H52	1.082183
C30	H53	1.081613

Solvation input


CPCM Dielectric	-0.02093555Eh
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	-3928.11378643	Eh
Nuclear Repulsion	3567.77895999	Eh
Electronic Energy	-7495.89274642	Eh
One Electron Energy	-12532.70952634	Eh
Two Electron Energy	5036.81677991	Eh
Potential Energy	-7846.88581748	Eh
Kinetic Energy	3918.77203105	Eh
Virial Ratio	2.00238385
Dispersion correction	-0.031770245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.73395	67.88668	-1.84727
y	29.77254	-29.85373	-0.08120
z	31.69210	-32.52913	-0.83702
μ [Debye]			5.15904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11378643	Eh
Final Single Point Energy	-3928.14555668
CPCM Dielectric	-0.02093555	Eh
Nuclear Repulsion	3567.77895999	Eh
Dispersion correction	-0.031770245	Eh

Report data

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