Halfenprox_CONF7_gas

Title:	Halfenprox_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412110
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_CONF7_gas
Br	3.808949	-1.317285	-2.631287
F	1.876750	-3.097441	-2.056798
F	2.744460	-2.178618	-0.328431
O	-4.361315	0.410887	-0.304143
O	1.372707	-0.982304	-1.613014
O	0.240056	2.546095	-0.426829
C	-3.725796	-1.581759	0.865294
C	-4.236949	-0.140562	0.978907
C	-2.346195	-1.531637	0.218907
C	-4.717292	-2.420008	0.053754
C	-3.665200	-2.169184	2.279415
C	-2.174536	-1.703561	-1.152493
C	-1.216260	-1.212453	0.969339
C	-4.585209	1.790200	-0.324252
C	-0.933211	-1.559800	-1.751313
C	0.034634	-1.064457	0.390820
C	0.160844	-1.229096	-0.975085
C	-3.370022	2.612107	0.035289
C	-2.095270	2.178923	-0.316589
C	-3.518089	3.831244	0.684081
C	-0.997417	2.972393	-0.030138
C	-2.411918	4.622346	0.959592
C	-1.142833	4.198991	0.603092
C	2.313898	-1.931164	-1.570748
C	1.110294	2.054620	0.494193
C	0.818767	1.924395	1.847010
C	2.345031	1.642196	0.002790
C	1.769739	1.374143	2.697238
C	3.276770	1.088193	0.861622
C	2.997503	0.949673	2.215737
H	-5.209973	-0.134399	1.495823
H	-3.538085	0.440579	1.597164
H	-4.920666	-2.004405	-0.931021
H	-4.353035	-3.440194	-0.075155
H	-5.672524	-2.474363	0.578580
H	-3.225085	-3.166398	2.267471
H	-4.669588	-2.254642	2.696977
H	-3.084555	-1.558220	2.970883
H	-3.017343	-1.945535	-1.782730
H	-1.293543	-1.054106	2.036442
H	-4.892040	2.031595	-1.345689
H	-5.423456	2.072399	0.330191
H	-0.823158	-1.677045	-2.821125
H	0.884810	-0.793970	1.001180
H	-1.948023	1.228315	-0.815008
H	-4.505777	4.169994	0.973630
H	-2.538373	5.573602	1.459229
H	-0.272874	4.808045	0.812388
H	-0.140256	2.230091	2.242437
H	2.554291	1.736678	-1.054221
H	1.537216	1.273509	3.749533
H	4.227985	0.757277	0.465928
H	3.728879	0.516907	2.884369

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	1.933072
F2	C24	1.336991
F3	C24	1.337897
O4	C14	1.397511
O4	C8	1.402063
O5	C17	1.391572
O5	C24	1.337147
O6	C25	1.359097
O6	C21	1.367638
C7	C11	1.532475
C7	C8	1.533373
C7	C10	1.531118
C7	C9	1.524345
C8	H31	1.101824
C8	H32	1.099262
C9	C12	1.392754
C9	C13	1.393478
C10	H35	1.091268
C10	H33	1.088057
C10	H34	1.090908
C11	H38	1.090208
C11	H36	1.090082
C11	H37	1.091080
C12	H39	1.079849
C12	C15	1.385691
C13	H40	1.081552
C13	C16	1.386118
C14	H42	1.100268
C14	C18	1.510457
C14	H41	1.093504
C15	C17	1.381612
C15	H43	1.081830
C16	C17	1.381568
C16	H44	1.080973
C18	C19	1.391567
C18	C20	1.388938
C19	H45	1.083401
C19	C21	1.384532
C20	C22	1.387574
C20	H46	1.083567
C21	C23	1.388045
C22	H47	1.081904
C22	C23	1.384521
C23	H48	1.082396
C25	C27	1.391455
C25	C26	1.389986
C26	H49	1.081452
C26	C28	1.389249
C27	H50	1.081660
C27	C29	1.382986
C28	C30	1.385432
C28	H51	1.082367
C29	C30	1.389534
C29	H52	1.082076
C30	H53	1.081326

Total SCF energy

	Value	Units
Total Energy	-3928.09104697	Eh
Nuclear Repulsion	3627.44316173	Eh
Electronic Energy	-7555.53420870	Eh
One Electron Energy	-12651.31178217	Eh
Two Electron Energy	5095.77757347	Eh
Potential Energy	-7846.95438360	Eh
Kinetic Energy	3918.86333663	Eh
Virial Ratio	2.00235469
Dispersion correction	-0.035248735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.07773	81.78021	-1.29752
y	22.89490	-22.49259	0.40231
z	47.55985	-46.64342	0.91643
μ [Debye]			4.16517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09104697	Eh
Final Single Point Energy	-3928.1262957
Nuclear Repulsion	3627.44316173	Eh
Dispersion correction	-0.035248735	Eh

Report data

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