Halfenprox_CONF64_gas

Title:	Halfenprox_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418928
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_CONF64_gas
Br	2.791389	-2.273713	-1.572419
F	2.288461	-3.265141	0.857740
F	3.753740	-1.684120	0.861385
O	-4.373128	0.386106	0.869423
O	1.691145	-1.130501	0.715571
O	0.288379	2.224536	1.404544
C	-3.866503	-1.523724	-0.487747
C	-4.427350	-0.098509	-0.444563
C	-2.380179	-1.473724	-0.154633
C	-4.062273	-2.073043	-1.907014
C	-4.659135	-2.408576	0.474594
C	-1.838136	-2.061503	0.982502
C	-1.507267	-0.788114	-0.999207
C	-4.517489	1.773088	0.978809
C	-0.481105	-1.981275	1.267936
C	-0.154750	-0.692086	-0.731492
C	0.351836	-1.297560	0.404443
C	-3.247423	2.534626	0.685654
C	-2.020473	2.014567	1.082228
C	-3.293259	3.784131	0.080478
C	-0.862938	2.755284	0.905284
C	-2.128996	4.518489	-0.095510
C	-0.907613	4.017222	0.322960
C	2.584608	-2.057019	0.363620
C	1.440963	2.179332	0.684085
C	1.499847	2.295438	-0.699204
C	2.598700	1.936810	1.413570
C	2.721778	2.150224	-1.342241
C	3.807009	1.788061	0.757669
C	3.878163	1.892773	-0.624383
H	-3.857846	0.544388	-1.130479
H	-5.467939	-0.106363	-0.805795
H	-5.123876	-2.131891	-2.154580
H	-3.583226	-1.455830	-2.667626
H	-3.645185	-3.076722	-1.990587
H	-4.309021	-3.441565	0.439421
H	-5.712608	-2.413125	0.189698
H	-4.605201	-2.062768	1.505570
H	-2.472226	-2.592570	1.677958
H	-1.882292	-0.298298	-1.888633
H	-5.331796	2.148168	0.341645
H	-4.817081	1.968928	2.012361
H	-0.087746	-2.431015	2.169502
H	0.499926	-0.138288	-1.388622
H	-1.955864	1.035941	1.541298
H	-4.241812	4.192252	-0.247628
H	-2.171966	5.496192	-0.557217
H	-0.004118	4.601024	0.202738
H	0.605668	2.482064	-1.279125
H	2.535796	1.842150	2.489504
H	2.761792	2.233634	-2.420507
H	4.700694	1.585913	1.332899
H	4.823503	1.771676	-1.134900

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	1.959072
F2	C24	1.338438
F3	C24	1.324271
O4	C8	1.401553
O4	C14	1.398758
O5	C17	1.385084
O5	C24	1.334384
O6	C25	1.359983
O6	C21	1.362529
C7	C8	1.532205
C7	C9	1.524016
C7	C11	1.528832
C7	C10	1.534404
C8	H31	1.099151
C8	H32	1.101533
C9	C12	1.390097
C9	C13	1.394755
C10	H35	1.090100
C10	H33	1.091674
C10	H34	1.090398
C11	H36	1.091276
C11	H38	1.088762
C11	H37	1.091326
C12	C15	1.389044
C12	H39	1.080630
C13	C16	1.382098
C13	H40	1.082424
C14	C18	1.509618
C14	H42	1.093773
C14	H41	1.099890
C15	C17	1.380897
C15	H43	1.081582
C16	C17	1.383321
C16	H44	1.080330
C18	C19	1.390374
C18	C20	1.389101
C19	H45	1.082880
C19	C21	1.385589
C20	C22	1.387718
C20	H46	1.083499
C21	C23	1.390534
C22	H47	1.082092
C22	C23	1.384977
C23	H48	1.082396
C25	C27	1.389719
C25	C26	1.389401
C26	C28	1.388416
C26	H49	1.081986
C27	C29	1.382875
C27	H50	1.081920
C28	H51	1.082227
C28	C30	1.385217
C29	C30	1.387838
C29	H52	1.081862
C30	H53	1.081184

Total SCF energy

	Value	Units
Total Energy	-3928.09053039	Eh
Nuclear Repulsion	3663.14673727	Eh
Electronic Energy	-7591.23726767	Eh
One Electron Energy	-12722.97241628	Eh
Two Electron Energy	5131.73514861	Eh
Potential Energy	-7846.93970698	Eh
Kinetic Energy	3918.84917658	Eh
Virial Ratio	2.00235818
Dispersion correction	-0.034810348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.16930	70.91594	-1.25336
y	35.65562	-35.17519	0.48043
z	9.82601	-10.40929	-0.58328
μ [Debye]			3.72002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09053039	Eh
Final Single Point Energy	-3928.12534074
Nuclear Repulsion	3663.14673727	Eh
Dispersion correction	-0.034810348	Eh

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