Halfenprox_CONF148_gas

Title:	Halfenprox_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412140
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_CONF148_gas
Br	2.469159	-1.796715	-2.462019
F	2.648910	-4.064610	-1.039320
F	4.086072	-2.577198	-0.464099
O	-3.405560	0.754719	0.261444
O	2.081671	-2.334387	0.236862
O	0.311752	3.780965	1.791253
C	-3.578063	-1.642293	0.461855
C	-3.959849	-0.383547	-0.327932
C	-2.070286	-1.858886	0.377920
C	-4.362193	-2.797675	-0.165596
C	-4.028040	-1.507350	1.921488
C	-1.186639	-1.048460	1.094610
C	-1.508206	-2.847747	-0.421759
C	-3.678759	1.940456	-0.426301
C	0.183453	-1.208731	1.004909
C	-0.135679	-3.043977	-0.510121
C	0.705338	-2.211217	0.204209
C	-2.913610	3.076877	0.191026
C	-1.635142	2.865292	0.694731
C	-3.466144	4.350303	0.229493
C	-0.919095	3.928591	1.226837
C	-2.741614	5.406148	0.762053
C	-1.466206	5.205022	1.259685
C	2.812760	-2.757988	-0.790674
C	1.193585	2.844510	1.338689
C	1.953553	2.182240	2.293324
C	1.392446	2.593515	-0.013852
C	2.919957	1.272383	1.890472
C	2.349409	1.668465	-0.400814
C	3.118371	1.004951	0.544066
H	-3.616798	-0.492187	-1.368883
H	-5.058882	-0.305116	-0.358647
H	-4.107692	-3.750386	0.299799
H	-5.432588	-2.642945	-0.023966
H	-4.190550	-2.890302	-1.239498
H	-3.785045	-2.411437	2.480863
H	-5.109364	-1.364757	1.972201
H	-3.569038	-0.664300	2.433026
H	-1.561960	-0.268052	1.740083
H	-2.138381	-3.512518	-0.995147
H	-3.394217	1.844383	-1.486012
H	-4.755207	2.167264	-0.413991
H	0.849712	-0.555643	1.553325
H	0.236609	-3.849867	-1.124801
H	-1.205009	1.872736	0.671669
H	-4.467040	4.518936	-0.148603
H	-3.175670	6.396717	0.793038
H	-0.895491	6.021836	1.680916
H	1.791797	2.393792	3.342236
H	0.808241	3.114832	-0.761065
H	3.514269	0.763200	2.637782
H	2.496780	1.467338	-1.453261
H	3.861905	0.284445	0.233475

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	1.958444
F2	C24	1.340124
F3	C24	1.326899
O4	C8	1.396513
O4	C14	1.397714
O5	C17	1.382219
O5	C24	1.330323
O6	C25	1.363595
O6	C21	1.362110
C7	C8	1.534264
C7	C9	1.525565
C7	C11	1.533368
C7	C10	1.530837
C8	H32	1.102256
C8	H31	1.101393
C9	C13	1.390420
C9	C12	1.396878
C10	H33	1.090423
C10	H34	1.090755
C10	H35	1.091470
C11	H37	1.091864
C11	H36	1.090560
C11	H38	1.087698
C12	C15	1.382348
C12	H39	1.080064
C13	H40	1.080655
C13	C16	1.389296
C14	C18	1.502664
C14	H41	1.101445
C14	H42	1.100152
C15	C17	1.385086
C15	H43	1.082213
C16	C17	1.382413
C16	H44	1.079763
C18	C20	1.388664
C18	C19	1.390312
C19	H45	1.081995
C19	C21	1.387971
C20	C22	1.386857
C20	H46	1.083137
C21	C23	1.389131
C22	C23	1.383747
C22	H47	1.081939
C23	H48	1.081821
C25	C26	1.388337
C25	C27	1.389932
C26	H49	1.082190
C26	C28	1.387107
C27	C29	1.386086
C27	H50	1.082310
C28	C30	1.386974
C28	H51	1.082103
C29	C30	1.387210
C29	H52	1.081580
C30	H53	1.080943

Total SCF energy

	Value	Units
Total Energy	-3928.09282600	Eh
Nuclear Repulsion	3557.80771914	Eh
Electronic Energy	-7485.90054514	Eh
One Electron Energy	-12511.53495325	Eh
Two Electron Energy	5025.63440812	Eh
Potential Energy	-7846.90828080	Eh
Kinetic Energy	3918.81545480	Eh
Virial Ratio	2.00236739
Dispersion correction	-0.031805630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.72499	68.33243	-1.39257
y	30.98169	-30.96911	0.01258
z	34.73467	-35.09451	-0.35984
μ [Debye]			3.65603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.092826	Eh
Final Single Point Energy	-3928.12463163
Nuclear Repulsion	3557.80771914	Eh
Dispersion correction	-0.031805630	Eh

Report data

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