Halfenprox_CONF100_water

Title:	Halfenprox_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460377
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_CONF100_water
Br	2.902812	-2.920812	-1.474116
F	2.293898	-3.758335	0.990368
F	3.981659	-2.420900	0.930296
O	-3.637014	0.959683	-0.887004
O	2.025284	-1.560959	0.789184
O	0.298516	2.988848	1.685809
C	-3.596116	-1.372943	-0.209091
C	-4.102371	0.046189	0.080508
C	-2.094425	-1.450329	0.048841
C	-3.920206	-1.782937	-1.649599
C	-4.383908	-2.294814	0.724291
C	-1.578578	-2.065573	1.188274
C	-1.179404	-0.875633	-0.837715
C	-4.006090	2.289942	-0.627698
C	-0.213942	-2.128795	1.433148
C	0.186611	-0.911858	-0.603006
C	0.656612	-1.557833	0.526288
C	-3.147731	2.969832	0.410002
C	-1.811362	2.615770	0.562989
C	-3.676773	4.003934	1.175424
C	-1.012611	3.317944	1.454907
C	-2.870949	4.690206	2.071890
C	-1.532090	4.358810	2.212002
C	2.759217	-2.625271	0.455999
C	1.140625	2.612287	0.673063
C	1.018971	3.070678	-0.633722
C	2.194478	1.781629	1.032934
C	1.954346	2.673305	-1.579456
C	3.130051	1.407246	0.080173
C	3.011184	1.842475	-1.232421
H	-5.201582	0.036841	0.076010
H	-3.786726	0.342209	1.090066
H	-4.992945	-1.696633	-1.832949
H	-3.410954	-1.181719	-2.400770
H	-3.639576	-2.823728	-1.818529
H	-4.042332	-3.327778	0.647795
H	-5.439853	-2.277416	0.452282
H	-4.314922	-1.992773	1.770674
H	-2.236614	-2.517124	1.916771
H	-1.519392	-0.379265	-1.735371
H	-3.905472	2.828317	-1.574189
H	-5.062411	2.360042	-0.338385
H	0.152687	-2.606375	2.332028
H	0.867695	-0.434658	-1.295699
H	-1.396074	1.798068	-0.012987
H	-4.720960	4.272332	1.070581
H	-3.285846	5.492894	2.667220
H	-0.897956	4.892890	2.907867
H	0.213178	3.732222	-0.923040
H	2.281829	1.436431	2.055462
H	1.854844	3.027697	-2.597092
H	3.948603	0.760206	0.366794
H	3.736004	1.540513	-1.976368

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	1.957884
F2	C24	1.336378
F3	C24	1.327061
O4	C8	1.409648
O4	C14	1.404651
O5	C24	1.335077
O5	C17	1.393695
O6	C25	1.369891
O6	C21	1.371377
C7	C8	1.534307
C7	C9	1.525645
C7	C10	1.532381
C7	C11	1.530250
C8	H32	1.098393
C8	H31	1.099260
C9	C12	1.393891
C9	C13	1.397684
C10	H33	1.091712
C10	H35	1.091117
C10	H34	1.088604
C11	H36	1.090661
C11	H37	1.090556
C11	H38	1.091286
C12	H39	1.080564
C12	C15	1.387873
C13	H40	1.080629
C13	C16	1.386506
C14	H42	1.097465
C14	H41	1.093534
C14	C18	1.508593
C15	C17	1.380673
C15	H43	1.081889
C16	H44	1.082321
C16	C17	1.383289
C18	C19	1.390916
C18	C20	1.391087
C19	H45	1.082982
C19	C21	1.388009
C20	H46	1.083216
C20	C22	1.387073
C21	C23	1.387967
C22	H47	1.082065
C22	C23	1.386361
C23	H48	1.082403
C25	C27	1.389283
C25	C26	1.390183
C26	C28	1.388252
C26	H49	1.081965
C27	H50	1.082754
C27	C29	1.386800
C28	C30	1.388387
C28	H51	1.082163
C29	H52	1.082053
C29	C30	1.387969
C30	H53	1.081666

Solvation input


CPCM Dielectric	-0.02451423Eh
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	-3928.09885089	Eh
Nuclear Repulsion	3582.53416196	Eh
Electronic Energy	-7510.63301285	Eh
One Electron Energy	-12562.82082808	Eh
Two Electron Energy	5052.18781523	Eh
Potential Energy	-7846.87637150	Eh
Kinetic Energy	3918.77752061	Eh
Virial Ratio	2.00237863
Dispersion correction	-0.032833106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.98798	72.73832	-2.24965
y	46.47522	-46.04598	0.42924
z	12.15272	-12.31403	-0.16131
μ [Debye]			5.83574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09885089	Eh
Final Single Point Energy	-3928.13168399
CPCM Dielectric	-0.02451423	Eh
Nuclear Repulsion	3582.53416196	Eh
Dispersion correction	-0.032833106	Eh

Report data

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