Halfenprox_CONF10_gas

Title:	Halfenprox_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460218
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_CONF10_gas
Br	3.827964	-1.715468	-2.080359
F	1.860474	-3.297570	-1.163663
F	2.630934	-1.946001	0.306683
O	-4.511616	0.496501	-0.428570
O	1.338098	-1.142750	-1.318929
O	0.203855	2.274728	-0.616943
C	-3.984235	-1.553086	0.691826
C	-4.470669	-0.106906	0.836144
C	-2.556019	-1.515880	0.161720
C	-4.931444	-2.323491	-0.230016
C	-4.033256	-2.212705	2.075380
C	-2.240823	-1.831644	-1.155717
C	-1.514822	-1.084986	0.983138
C	-4.635572	1.889024	-0.399977
C	-0.942183	-1.735140	-1.633796
C	-0.212959	-0.976917	0.525422
C	0.061400	-1.303707	-0.790141
C	-3.359287	2.603936	-0.024781
C	-2.128846	2.094861	-0.426604
C	-3.402928	3.798743	0.682038
C	-0.965367	2.789258	-0.138582
C	-2.233218	4.492783	0.957614
C	-1.007119	3.998874	0.545412
C	2.273014	-2.039103	-0.978918
C	1.274763	2.069628	0.195487
C	2.485878	1.833717	-0.445307
C	1.199886	2.026390	1.583140
C	3.616436	1.554969	0.301835
C	2.345720	1.751873	2.318348
C	3.556507	1.514747	1.688307
H	-5.470536	-0.098710	1.298433
H	-3.797468	0.436016	1.514757
H	-4.592937	-3.351178	-0.371556
H	-5.927171	-2.365318	0.214447
H	-5.037455	-1.860647	-1.209435
H	-3.631078	-3.225045	2.034286
H	-5.062878	-2.277934	2.431208
H	-3.467158	-1.664191	2.828551
H	-3.010818	-2.158623	-1.839337
H	-1.710553	-0.806745	2.010410
H	-4.929235	2.188007	-1.410024
H	-5.447357	2.209302	0.270018
H	-0.716834	-1.975363	-2.664395
H	0.565028	-0.612364	1.180861
H	-2.065600	1.160225	-0.970212
H	-4.354704	4.195217	1.015257
H	-2.275297	5.428718	1.499083
H	-0.095411	4.544412	0.752495
H	2.527008	1.851264	-1.526139
H	0.260216	2.190064	2.093892
H	4.551347	1.362280	-0.207429
H	2.280765	1.717737	3.398172
H	4.442763	1.296948	2.268448

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	1.932817
F2	C24	1.337183
F3	C24	1.337739
O4	C14	1.398321
O4	C8	1.401884
O5	C17	1.391216
O5	C24	1.339076
O6	C21	1.364057
O6	C25	1.359762
C7	C11	1.533533
C7	C8	1.532606
C7	C10	1.529876
C7	C9	1.523876
C8	H31	1.101595
C8	H32	1.099309
C9	C12	1.390933
C9	C13	1.394449
C10	H34	1.091224
C10	H35	1.088450
C10	H33	1.091220
C11	H37	1.091325
C11	H38	1.090230
C11	H36	1.090077
C12	H39	1.080344
C12	C15	1.387205
C13	H40	1.082135
C13	C16	1.384207
C14	H42	1.100212
C14	C18	1.510223
C14	H41	1.093537
C15	C17	1.380242
C15	H43	1.081954
C16	C17	1.383029
C16	H44	1.080631
C18	C19	1.390900
C18	C20	1.388907
C19	H45	1.083076
C19	C21	1.385217
C20	C22	1.387752
C20	H46	1.083561
C21	C23	1.390238
C22	H47	1.082097
C22	C23	1.384621
C23	H48	1.082454
C25	C26	1.390349
C25	C27	1.390344
C26	H49	1.081757
C26	C28	1.383504
C27	C29	1.388822
C27	H50	1.081960
C28	C30	1.388349
C28	H51	1.081914
C29	C30	1.385347
C29	H52	1.082314
C30	H53	1.081411

Total SCF energy

	Value	Units
Total Energy	-3928.09035828	Eh
Nuclear Repulsion	3627.87206830	Eh
Electronic Energy	-7555.96242658	Eh
One Electron Energy	-12652.30235261	Eh
Two Electron Energy	5096.33992602	Eh
Potential Energy	-7846.94419031	Eh
Kinetic Energy	3918.85383203	Eh
Virial Ratio	2.00235695
Dispersion correction	-0.034799446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.51076	82.34795	-1.16281
y	28.78262	-28.34969	0.43294
z	36.36787	-35.58977	0.77810
μ [Debye]			3.72268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09035828	Eh
Final Single Point Energy	-3928.12515772
Nuclear Repulsion	3627.8720683	Eh
Dispersion correction	-0.034799446	Eh

Report data

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