Halfenprox_CONF512_water

Title:	Halfenprox_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460436
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_CONF512_water
Br	2.413296	-4.358779	2.177231
F	0.541542	-2.507417	2.695134
F	2.022077	-1.864830	1.286822
O	-3.648569	1.555208	-0.020805
O	0.488187	-3.340515	0.633597
O	1.802820	2.611058	-1.168749
C	-3.720855	-0.228812	-1.648051
C	-3.527971	1.267670	-1.398442
C	-2.595999	-1.003117	-0.968230
C	-3.661961	-0.449881	-3.164424
C	-5.104985	-0.658274	-1.162374
C	-1.278129	-0.860513	-1.411253
C	-2.825701	-1.882624	0.086129
C	-2.872093	2.657528	0.405915
C	-0.237977	-1.593353	-0.861394
C	-1.797660	-2.625279	0.653254
C	-0.517455	-2.486451	0.158074
C	-1.424383	2.273541	0.555162
C	-0.478922	2.695941	-0.369930
C	-1.042601	1.420668	1.589182
C	0.842916	2.280468	-0.246949
C	0.275300	1.012967	1.702485
C	1.227983	1.443456	0.787683
C	1.258278	-2.908023	1.638400
C	1.842645	3.864297	-1.723348
C	2.275432	3.947349	-3.040308
C	1.533076	5.013690	-1.005895
C	2.397834	5.190646	-3.643005
C	1.647179	6.249489	-1.627089
C	2.078457	6.346579	-2.943292
H	-2.549553	1.573649	-1.786221
H	-4.282297	1.830141	-1.965108
H	-2.726489	-0.099776	-3.601755
H	-3.768980	-1.507615	-3.407535
H	-4.473935	0.087704	-3.657337
H	-5.290118	-1.711707	-1.377314
H	-5.870345	-0.079994	-1.682414
H	-5.252974	-0.506889	-0.093551
H	-1.044038	-0.173368	-2.214471
H	-3.822542	-2.023728	0.478846
H	-2.976177	3.506566	-0.279140
H	-3.278855	2.967317	1.370283
H	0.766299	-1.489474	-1.250424
H	-2.008493	-3.328359	1.448337
H	-0.779885	3.344953	-1.184035
H	-1.777372	1.083954	2.310240
H	0.571873	0.364072	2.515007
H	2.260883	1.131641	0.874659
H	2.519236	3.043861	-3.585069
H	1.207724	4.956120	0.024982
H	2.738224	5.251675	-4.668407
H	1.401074	7.143814	-1.069701
H	2.167814	7.314385	-3.418159

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	1.931087
F2	C24	1.338239
F3	C24	1.339869
O4	C14	1.414254
O4	C8	1.412482
O5	C17	1.402449
O5	C24	1.337804
O6	C25	1.371049
O6	C21	1.371284
C7	C11	1.528442
C7	C10	1.533534
C7	C9	1.525453
C7	C8	1.529368
C8	H31	1.096037
C8	H32	1.098404
C9	C13	1.392109
C9	C12	1.397636
C10	H33	1.090385
C10	H34	1.090577
C10	H35	1.091450
C11	H38	1.089587
C11	H36	1.090960
C11	H37	1.091158
C12	H39	1.082648
C12	C15	1.386115
C13	H40	1.080661
C13	C16	1.389257
C14	H42	1.091527
C14	C18	1.505186
C14	H41	1.095901
C15	H43	1.081991
C15	C17	1.383852
C16	H44	1.082095
C16	C17	1.379638
C18	C20	1.393681
C18	C19	1.388565
C19	H45	1.083772
C19	C21	1.391042
C20	H46	1.083139
C20	C22	1.384168
C21	C23	1.385399
C22	H47	1.081301
C22	C23	1.389168
C23	H48	1.082440
C25	C27	1.389847
C25	C26	1.388735
C26	C28	1.387088
C26	H49	1.082818
C27	C29	1.387840
C27	H50	1.082532
C28	H51	1.082146
C28	C30	1.388446
C29	H52	1.082158
C29	C30	1.388459
C30	H53	1.081726

Solvation input


CPCM Dielectric	-0.02843923Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09885393	Eh
Nuclear Repulsion	3476.61107282	Eh
Electronic Energy	-7404.70992674	Eh
One Electron Energy	-12350.87275585	Eh
Two Electron Energy	4946.16282911	Eh
Potential Energy	-7846.89479926	Eh
Kinetic Energy	3918.79594533	Eh
Virial Ratio	2.00237392
Dispersion correction	-0.031662123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.71050	57.64551	-1.06499
y	75.48357	-74.18981	1.29376
z	-48.56422	47.48726	-1.07696
μ [Debye]			5.06313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09885393	Eh
Final Single Point Energy	-3928.13051605
CPCM Dielectric	-0.02843923	Eh
Nuclear Repulsion	3476.61107282	Eh
Dispersion correction	-0.031662123	Eh

Report data

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