Halfenprox_CONF519_water

Title:	Halfenprox_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418741
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_CONF519_water
Br	2.566848	-4.148174	2.259890
F	0.510512	-2.482838	2.690932
F	2.091670	-1.613521	1.535559
O	-3.720020	1.479891	-0.152436
O	0.768675	-3.123076	0.574621
O	1.702830	3.320459	-0.198637
C	-3.379435	-0.109158	-1.939194
C	-3.363118	1.360455	-1.513553
C	-2.286568	-0.866073	-1.190378
C	-3.097812	-0.151948	-3.446548
C	-4.769010	-0.701043	-1.702669
C	-0.941610	-0.589523	-1.449450
C	-2.567156	-1.857628	-0.254026
C	-3.126835	2.579693	0.509033
C	0.082777	-1.296778	-0.840824
C	-1.555453	-2.576397	0.370970
C	-0.240989	-2.300962	0.054432
C	-1.680490	2.304009	0.821897
C	-0.669743	2.983043	0.154716
C	-1.352257	1.312580	1.744400
C	0.660926	2.659478	0.398933
C	-0.024257	1.016267	1.998853
C	0.991031	1.677224	1.319346
C	1.376829	-2.734380	1.702843
C	1.594757	3.788315	-1.483923
C	2.182243	5.016088	-1.754819
C	0.989021	3.054498	-2.496711
C	2.163963	5.511449	-3.050898
C	0.966898	3.568374	-3.785319
C	1.551829	4.795297	-4.070138
H	-2.367700	1.779025	-1.705023
H	-4.069406	1.926263	-2.136257
H	-2.163248	0.343529	-3.711883
H	-3.042213	-1.181471	-3.802169
H	-3.897979	0.347321	-3.995708
H	-4.820471	-1.736389	-2.043873
H	-5.509219	-0.133743	-2.269298
H	-5.074800	-0.681301	-0.657033
H	-0.671069	0.182234	-2.158469
H	-3.588801	-2.106960	-0.004357
H	-3.224023	3.499485	-0.079561
H	-3.692023	2.724272	1.431860
H	1.113691	-1.086058	-1.092838
H	-1.800701	-3.365719	1.069428
H	-0.930369	3.761015	-0.553181
H	-2.135133	0.779903	2.270049
H	0.228802	0.259476	2.728089
H	2.030143	1.440697	1.509546
H	2.655341	5.575576	-0.957838
H	0.540612	2.090558	-2.292471
H	2.627819	6.466518	-3.259849
H	0.490564	2.997753	-4.571786
H	1.533779	5.187131	-5.078170

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	1.930093
F2	C24	1.337946
F3	C24	1.339890
O4	C8	1.412191
O4	C14	1.413851
O5	C17	1.402102
O5	C24	1.339336
O6	C21	1.370967
O6	C25	1.372053
C7	C10	1.534033
C7	C11	1.528787
C7	C9	1.525780
C7	C8	1.530098
C8	H31	1.096685
C8	H32	1.098518
C9	C12	1.397323
C9	C13	1.392360
C10	H33	1.090555
C10	H34	1.090631
C10	H35	1.091381
C11	H37	1.091241
C11	H36	1.091334
C11	H38	1.089611
C12	H39	1.082363
C12	C15	1.385642
C13	H40	1.080861
C13	C16	1.389529
C14	H41	1.096315
C14	H42	1.091765
C14	C18	1.505257
C15	C17	1.383724
C15	H43	1.081988
C16	H44	1.082136
C16	C17	1.379810
C18	C20	1.393442
C18	C19	1.388462
C19	C21	1.391049
C19	H45	1.083644
C20	H46	1.083027
C20	C22	1.384244
C21	C23	1.385984
C22	H47	1.080998
C22	C23	1.389030
C23	H48	1.082532
C25	C27	1.389656
C25	C26	1.387786
C26	H49	1.082602
C26	C28	1.387637
C27	C29	1.387468
C27	H50	1.082573
C28	C30	1.387960
C28	H51	1.082118
C29	C30	1.388743
C29	H52	1.082143
C30	H53	1.081660

Solvation input


CPCM Dielectric	-0.02964530Eh
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	-3928.09889284	Eh
Nuclear Repulsion	3523.03347450	Eh
Electronic Energy	-7451.13236734	Eh
One Electron Energy	-12443.16634970	Eh
Two Electron Energy	4992.03398237	Eh
Potential Energy	-7846.89012628	Eh
Kinetic Energy	3918.79123344	Eh
Virial Ratio	2.00237514
Dispersion correction	-0.033302651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.82632	58.76259	-1.06373
y	69.86054	-68.97538	0.88516
z	-54.18088	52.65753	-1.52335
μ [Debye]			5.23118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09889284	Eh
Final Single Point Energy	-3928.13219549
CPCM Dielectric	-0.0296453	Eh
Nuclear Repulsion	3523.0334745	Eh
Dispersion correction	-0.033302651	Eh

Report data

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