Halfenprox_CONF392_water

Title:	Halfenprox_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460426
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_CONF392_water
Br	0.972739	-2.695506	2.740784
F	1.953961	-3.426229	0.360752
F	1.706631	-5.069919	1.722302
O	-2.718324	1.128933	0.301082
O	-0.045782	-4.334428	0.736947
O	2.278692	3.225398	-2.059161
C	-3.744326	-0.444621	-1.201098
C	-3.049756	0.911212	-1.053392
C	-2.785962	-1.515901	-0.695443
C	-4.051496	-0.645879	-2.688654
C	-5.071913	-0.435786	-0.442790
C	-1.607148	-1.783159	-1.393145
C	-3.008884	-2.220921	0.484152
C	-1.803280	2.183559	0.491896
C	-0.677996	-2.704370	-0.937223
C	-2.089694	-3.144422	0.962893
C	-0.927079	-3.366567	0.252160
C	-0.412495	1.839548	0.020852
C	0.281969	2.718534	-0.798906
C	0.181570	0.635799	0.397003
C	1.572486	2.408291	-1.212597
C	1.458066	0.326339	-0.042568
C	2.167228	1.213372	-0.841894
C	1.126854	-3.969292	1.263468
C	2.289627	4.582836	-1.867058
C	2.235957	5.165892	-0.606350
C	2.419572	5.368537	-3.004923
C	2.302378	6.547924	-0.497099
C	2.497469	6.747505	-2.878062
C	2.432710	7.344934	-1.626302
H	-2.152132	0.929810	-1.684963
H	-3.714383	1.707781	-1.416733
H	-3.159512	-0.601291	-3.313698
H	-4.531538	-1.610215	-2.859027
H	-4.732938	0.130574	-3.041103
H	-5.598463	-1.384857	-0.557622
H	-5.716440	0.346895	-0.846406
H	-4.960842	-0.244853	0.624359
H	-1.386905	-1.260343	-2.314978
H	-3.909630	-2.061536	1.059799
H	-2.145831	3.102079	-0.001098
H	-1.788225	2.383468	1.566076
H	0.215023	-2.897363	-1.515625
H	-2.284796	-3.683424	1.880877
H	-0.190926	3.640881	-1.116327
H	-0.354137	-0.062239	1.028426
H	1.916173	-0.612774	0.238427
H	3.167719	0.976148	-1.180145
H	2.147252	4.560112	0.286106
H	2.465694	4.901305	-3.980493
H	2.256691	7.000788	0.484662
H	2.603027	7.356045	-3.766569
H	2.485768	8.421076	-1.531133

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	1.956718
F2	C24	1.339373
F3	C24	1.325915
O4	C14	1.409238
O4	C8	1.411329
O5	C24	1.336272
O5	C17	1.395872
O6	C25	1.371007
O6	C21	1.372247
C7	C11	1.528920
C7	C8	1.530532
C7	C9	1.523742
C7	C10	1.532214
C8	H32	1.099212
C8	H31	1.097705
C9	C13	1.392190
C9	C12	1.395642
C10	H33	1.090093
C10	H34	1.090601
C10	H35	1.091541
C11	H37	1.091288
C11	H38	1.089770
C11	H36	1.091411
C12	H39	1.082414
C12	C15	1.385575
C13	H40	1.080794
C13	C16	1.388149
C14	H41	1.097298
C14	H42	1.092727
C14	C18	1.508148
C15	C17	1.383900
C15	H43	1.081332
C16	H44	1.082258
C16	C17	1.380639
C18	C19	1.388128
C18	C20	1.394064
C19	C21	1.390261
C19	H45	1.084025
C20	H46	1.083021
C20	C22	1.385074
C21	C23	1.385269
C22	H47	1.082014
C22	C23	1.388762
C23	H48	1.082438
C25	C27	1.388866
C25	C26	1.390043
C26	C28	1.387934
C26	H49	1.082273
C27	H50	1.082668
C27	C29	1.386980
C28	H51	1.082140
C28	C30	1.388276
C29	H52	1.082085
C29	C30	1.388531
C30	H53	1.081644

Solvation input


CPCM Dielectric	-0.02618653Eh
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	-3928.10029536	Eh
Nuclear Repulsion	3468.74298147	Eh
Electronic Energy	-7396.84327683	Eh
One Electron Energy	-12334.61067622	Eh
Two Electron Energy	4937.76739939	Eh
Potential Energy	-7846.87846368	Eh
Kinetic Energy	3918.77816832	Eh
Virial Ratio	2.00237884
Dispersion correction	-0.030869612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.21794	38.92029	-1.29764
y	62.27644	-60.84956	1.42688
z	-48.10097	47.36962	-0.73135
μ [Debye]			5.24297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10029536	Eh
Final Single Point Energy	-3928.13116497
CPCM Dielectric	-0.02618653	Eh
Nuclear Repulsion	3468.74298147	Eh
Dispersion correction	-0.030869612	Eh

Report data

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