Halfenprox_CONF93_gas

Title:	Halfenprox_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460257
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_CONF93_gas
Br	1.952835	-1.286614	2.074316
F	3.302439	-1.644460	-0.212806
F	3.462018	-3.309073	1.128689
O	-3.552100	0.131850	0.574885
O	1.650087	-3.114861	0.006659
O	0.924293	2.558114	0.775748
C	-3.443763	-1.046919	-1.500335
C	-3.643024	0.306481	-0.812508
C	-2.083857	-1.606481	-1.098750
C	-3.494383	-0.821371	-3.016287
C	-4.598344	-1.973634	-1.118307
C	-0.918220	-0.926900	-1.449207
C	-1.940283	-2.779923	-0.367756
C	-3.779214	1.291105	1.321098
C	0.341556	-1.381768	-1.096875
C	-0.691045	-3.252293	0.003340
C	0.441835	-2.550291	-0.359828
C	-2.697308	2.335038	1.181770
C	-1.368172	1.956164	1.027341
C	-3.017424	3.686471	1.235097
C	-0.386026	2.928266	0.921538
C	-2.024271	4.650232	1.151054
C	-0.700078	4.277030	0.984567
C	2.609017	-2.425187	0.627775
C	1.370027	2.196159	-0.456097
C	2.648524	1.650716	-0.511982
C	0.630041	2.361361	-1.621636
C	3.179678	1.270093	-1.731609
C	1.176727	1.969185	-2.836786
C	2.447347	1.420896	-2.902544
H	-2.893815	1.025062	-1.173565
H	-4.629155	0.712759	-1.090095
H	-2.725146	-0.130668	-3.362472
H	-3.354651	-1.761539	-3.549931
H	-4.461679	-0.410908	-3.313219
H	-5.544133	-1.534485	-1.440635
H	-4.665341	-2.136261	-0.043639
H	-4.509717	-2.944514	-1.608291
H	-0.970191	-0.005662	-2.014644
H	-2.808240	-3.346335	-0.062502
H	-4.750902	1.743130	1.070440
H	-3.841218	0.970050	2.364386
H	1.212560	-0.820637	-1.406558
H	-0.596869	-4.163100	0.579533
H	-1.093922	0.908169	0.980109
H	-4.051946	3.990058	1.343561
H	-2.283816	5.699494	1.198822
H	0.084293	5.017825	0.902028
H	3.211573	1.523474	0.402809
H	-0.361378	2.793658	-1.593951
H	4.173935	0.845174	-1.765247
H	0.596918	2.102731	-3.741099
H	2.864661	1.117205	-3.852737

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	1.954330
F2	C24	1.340502
F3	C24	1.326567
O4	C8	1.401293
O4	C14	1.397243
O5	C24	1.334534
O5	C17	1.383085
O6	C25	1.359092
O6	C21	1.369381
C7	C8	1.531177
C7	C10	1.533475
C7	C11	1.528988
C7	C9	1.524377
C8	H31	1.099106
C8	H32	1.102076
C9	C13	1.389940
C9	C12	1.394044
C10	H35	1.091930
C10	H33	1.090248
C10	H34	1.090054
C11	H36	1.091450
C11	H37	1.088966
C11	H38	1.091122
C12	H39	1.082173
C12	C15	1.384947
C13	H40	1.080441
C13	C16	1.386161
C14	C18	1.509877
C14	H42	1.093330
C14	H41	1.100606
C15	H43	1.081397
C15	C17	1.385186
C16	H44	1.081867
C16	C17	1.381345
C18	C20	1.389852
C18	C19	1.390682
C19	H45	1.084314
C19	C21	1.385925
C20	H46	1.083589
C20	C22	1.386453
C21	C23	1.386278
C22	H47	1.081941
C22	C23	1.385816
C23	H48	1.082048
C25	C26	1.391110
C25	C27	1.390450
C26	C28	1.383650
C26	H49	1.081692
C27	C29	1.388977
C27	H50	1.081924
C28	C30	1.389294
C28	H51	1.081774
C29	C30	1.385431
C29	H52	1.082495
C30	H53	1.081317

Total SCF energy

	Value	Units
Total Energy	-3928.09346849	Eh
Nuclear Repulsion	3695.32910026	Eh
Electronic Energy	-7623.42256874	Eh
One Electron Energy	-12786.93607996	Eh
Two Electron Energy	5163.51351122	Eh
Potential Energy	-7846.92530927	Eh
Kinetic Energy	3918.83184078	Eh
Virial Ratio	2.00236336
Dispersion correction	-0.034968119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.98188	61.49021	-1.49167
y	27.68796	-26.97725	0.71071
z	-40.70842	40.08709	-0.62133
μ [Debye]			4.48701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09346849	Eh
Final Single Point Energy	-3928.12843661
Nuclear Repulsion	3695.32910026	Eh
Dispersion correction	-0.034968119	Eh

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