Halfenprox_CONF156_water

Title:	Halfenprox_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460386
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_CONF156_water
Br	1.448549	-0.337571	-2.241558
F	3.183292	-2.389126	-2.353499
F	3.182812	-1.359059	-0.473487
O	-3.260099	0.483638	0.567072
O	1.584174	-2.813652	-0.987007
O	1.158724	2.819235	-0.050240
C	-3.377927	-1.682567	1.585037
C	-4.060684	-0.671432	0.656888
C	-2.024506	-2.019558	0.969849
C	-4.270655	-2.924783	1.664308
C	-3.255402	-1.097638	2.992331
C	-0.822070	-1.565642	1.504914
C	-1.964676	-2.750415	-0.218526
C	-3.475725	1.262223	-0.585355
C	0.397453	-1.809319	0.883785
C	-0.763291	-2.999442	-0.858003
C	0.407528	-2.514312	-0.304477
C	-2.437069	2.347527	-0.626985
C	-1.110843	2.050401	-0.324560
C	-2.786915	3.649381	-0.967254
C	-0.161834	3.062034	-0.328827
C	-1.820941	4.645438	-1.002923
C	-0.505855	4.362651	-0.669109
C	2.390236	-1.845293	-1.436121
C	1.521724	2.057905	1.028448
C	0.738604	1.924568	2.169828
C	2.770979	1.455020	0.957966
C	1.212730	1.166838	3.232274
C	3.234925	0.710682	2.031494
C	2.456906	0.554370	3.170956
H	-4.203449	-1.121477	-0.334649
H	-5.058828	-0.424494	1.044715
H	-3.807651	-3.697814	2.278866
H	-5.229986	-2.671547	2.118832
H	-4.481157	-3.357044	0.685894
H	-2.769843	-1.801753	3.670343
H	-4.250636	-0.893032	3.390656
H	-2.694149	-0.164131	3.027347
H	-0.808614	-1.003857	2.428431
H	-2.870618	-3.121954	-0.679217
H	-3.401592	0.637025	-1.485863
H	-4.479320	1.705578	-0.591359
H	1.308638	-1.447319	1.341821
H	-0.738675	-3.557749	-1.784676
H	-0.820369	1.036782	-0.074394
H	-3.817945	3.887688	-1.196922
H	-2.097709	5.657379	-1.267502
H	0.246834	5.140732	-0.670808
H	-0.229243	2.402232	2.245203
H	3.376119	1.575583	0.069122
H	0.598649	1.062564	4.117276
H	4.209600	0.244461	1.971462
H	2.817763	-0.034944	4.003231

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	1.951596
F2	C24	1.329013
F3	C24	1.338381
O4	C8	1.408258
O4	C14	1.407401
O5	C24	1.337594
O5	C17	1.392820
O6	C25	1.369292
O6	C21	1.371290
C7	C8	1.532975
C7	C11	1.528931
C7	C10	1.531779
C7	C9	1.524391
C8	H32	1.098945
C8	H31	1.098211
C9	C12	1.392188
C9	C13	1.396412
C10	H33	1.090702
C10	H34	1.091346
C10	H35	1.090163
C11	H36	1.091442
C11	H37	1.091337
C11	H38	1.089801
C12	C15	1.390114
C12	H39	1.081049
C13	H40	1.082131
C13	C16	1.383572
C14	H42	1.097179
C14	C18	1.502805
C14	H41	1.098764
C15	H43	1.082173
C15	C17	1.381696
C16	H44	1.082144
C16	C17	1.382953
C18	C20	1.390323
C18	C19	1.392343
C19	H45	1.083689
C19	C21	1.387097
C20	H46	1.082848
C20	C22	1.387987
C21	C23	1.387713
C22	H47	1.081955
C22	C23	1.385948
C23	H48	1.082568
C25	C26	1.390613
C25	C27	1.388912
C26	C28	1.388431
C26	H49	1.081930
C27	H50	1.082023
C27	C29	1.386271
C28	C30	1.388111
C28	H51	1.082219
C29	C30	1.388568
C29	H52	1.082108
C30	H53	1.081753

Solvation input


CPCM Dielectric	-0.02618628Eh
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	-3928.09923345	Eh
Nuclear Repulsion	3735.47954250	Eh
Electronic Energy	-7663.57877595	Eh
One Electron Energy	-12868.98203777	Eh
Two Electron Energy	5205.40326183	Eh
Potential Energy	-7846.87479319	Eh
Kinetic Energy	3918.77555974	Eh
Virial Ratio	2.00237923
Dispersion correction	-0.035095398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.61187	53.21517	-2.39670
y	6.70346	-7.07624	-0.37277
z	46.87478	-46.37554	0.49925
μ [Debye]			6.29441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09923345	Eh
Final Single Point Energy	-3928.13432885
CPCM Dielectric	-0.02618628	Eh
Nuclear Repulsion	3735.4795425	Eh
Dispersion correction	-0.035095398	Eh

Report data

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