Halfenprox_CONF163_gas

Title:	Halfenprox_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460226
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_CONF163_gas
Br	2.833442	-0.807608	-0.400630
F	1.547678	-2.086731	-2.367137
F	3.064124	-3.280938	-1.420694
O	-4.015023	0.855891	-0.043783
O	1.203040	-3.051569	-0.391011
O	1.187686	2.528924	-0.839037
C	-3.333412	-0.446353	1.897575
C	-3.496983	0.943582	1.256923
C	-2.122390	-1.152214	1.293959
C	-4.597099	-1.289301	1.693813
C	-3.161317	-0.200151	3.398122
C	-1.001263	-1.488383	2.050109
C	-2.092756	-1.474927	-0.064228
C	-3.684835	1.927424	-0.899752
C	0.108021	-2.099209	1.482716
C	-0.992461	-2.078498	-0.649659
C	0.109825	-2.379969	0.130900
C	-2.323653	1.732721	-1.509744
C	-1.201243	2.290598	-0.915603
C	-2.167040	0.910388	-2.622021
C	0.067424	1.987757	-1.395372
C	-0.902138	0.637281	-3.113893
C	0.223916	1.159188	-2.494187
C	2.080003	-2.426258	-1.183897
C	1.330961	2.555250	0.516560
C	0.819206	1.564437	1.347208
C	2.071486	3.602573	1.047428
C	1.056580	1.634854	2.710942
C	2.304440	3.654767	2.412682
C	1.795914	2.675526	3.253324
H	-4.177687	1.542812	1.880369
H	-2.519984	1.443736	1.279017
H	-4.505842	-2.239761	2.220768
H	-5.472853	-0.770571	2.088583
H	-4.792213	-1.509165	0.646551
H	-3.017402	-1.131762	3.946574
H	-4.056000	0.274088	3.803045
H	-2.317284	0.457405	3.618437
H	-0.970664	-1.279823	3.110191
H	-2.941093	-1.249268	-0.691783
H	-4.450592	1.944352	-1.677949
H	-3.739308	2.889246	-0.373496
H	0.965585	-2.354021	2.090922
H	-1.010338	-2.319073	-1.703065
H	-1.311354	2.960835	-0.070891
H	-3.038827	0.478862	-3.099116
H	-0.783715	0.000136	-3.980571
H	1.216706	0.934822	-2.859413
H	0.256001	0.734216	0.942111
H	2.465976	4.364143	0.387398
H	0.664638	0.854548	3.350886
H	2.884887	4.472006	2.820044
H	1.979947	2.719499	4.318069

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	1.949668
F2	C24	1.341158
F3	C24	1.324781
O4	C8	1.402815
O4	C14	1.410635
O5	C17	1.385120
O5	C24	1.337440
O6	C25	1.363402
O6	C21	1.362849
C7	C11	1.530318
C7	C9	1.526161
C7	C10	1.532640
C7	C8	1.539191
C8	H32	1.097802
C8	H31	1.100509
C9	C13	1.396314
C9	C12	1.393448
C10	H35	1.087735
C10	H34	1.091728
C10	H33	1.090589
C11	H38	1.092387
C11	H36	1.090601
C11	H37	1.090561
C12	C15	1.387643
C12	H39	1.080836
C13	C16	1.384802
C13	H40	1.079084
C14	H42	1.097731
C14	C18	1.504266
C14	H41	1.091907
C15	C17	1.380665
C15	H43	1.081785
C16	C17	1.383904
C16	H44	1.080676
C18	C19	1.387096
C18	C20	1.392092
C19	H45	1.083919
C19	C21	1.389751
C20	H46	1.083442
C20	C22	1.384378
C21	C23	1.385067
C22	H47	1.082178
C22	C23	1.387235
C23	H48	1.081370
C25	C26	1.390532
C25	C27	1.388194
C26	C28	1.386029
C26	H49	1.081929
C27	H50	1.082243
C27	C29	1.385969
C28	C30	1.387008
C28	H51	1.082601
C29	H52	1.082008
C29	C30	1.387152
C30	H53	1.081427

Total SCF energy

	Value	Units
Total Energy	-3928.08915479	Eh
Nuclear Repulsion	3788.32772387	Eh
Electronic Energy	-7716.41687866	Eh
One Electron Energy	-12972.74781244	Eh
Two Electron Energy	5256.33093377	Eh
Potential Energy	-7846.93030435	Eh
Kinetic Energy	3918.84114957	Eh
Virial Ratio	2.00235988
Dispersion correction	-0.038148857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.31495	66.31279	-1.00216
y	24.89505	-24.36174	0.53331
z	27.59323	-26.87106	0.72217
μ [Debye]			3.41990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.08915479	Eh
Final Single Point Energy	-3928.12730364
Nuclear Repulsion	3788.32772387	Eh
Dispersion correction	-0.038148857	Eh

Report data

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