Halfenprox_CONF37_water

Title:	Halfenprox_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411939
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_CONF37_water
Br	2.580134	-3.681454	-0.124474
F	2.890160	-1.524955	1.447836
F	4.010804	-1.426226	-0.378728
O	-3.619983	0.684769	1.344212
O	1.917568	-1.008197	-0.484999
O	0.168014	2.958220	-1.191892
C	-3.763094	-1.263448	-0.049280
C	-4.206137	0.186820	0.160682
C	-2.242066	-1.276394	-0.149918
C	-4.405103	-1.763135	-1.347234
C	-4.282583	-2.134082	1.095821
C	-1.601118	-0.746130	-1.271820
C	-1.432699	-1.730321	0.885037
C	-3.829171	2.057116	1.555289
C	-0.221634	-0.685580	-1.361087
C	-0.045256	-1.665765	0.826913
C	0.551922	-1.147559	-0.307790
C	-2.997100	2.945435	0.663680
C	-1.765626	2.519606	0.177280
C	-3.449767	4.223567	0.351887
C	-1.006772	3.374248	-0.609823
C	-2.675766	5.072707	-0.423512
C	-1.444663	4.654819	-0.907518
C	2.830725	-1.757077	0.130995
C	1.256160	2.602770	-0.445990
C	2.371135	2.200921	-1.176114
C	1.306519	2.647884	0.941483
C	3.531507	1.835606	-0.514971
C	2.476687	2.267928	1.589010
C	3.590854	1.858021	0.873101
H	-3.914047	0.789654	-0.709201
H	-5.302214	0.232064	0.230476
H	-4.105343	-2.790656	-1.556627
H	-5.492938	-1.747122	-1.259068
H	-4.142161	-1.154123	-2.212301
H	-3.977193	-3.174199	0.969694
H	-5.373520	-2.111388	1.104761
H	-3.945602	-1.806862	2.078662
H	-2.178344	-0.361165	-2.102360
H	-1.869315	-2.144196	1.782734
H	-4.889057	2.320291	1.445414
H	-3.564410	2.250771	2.598253
H	0.250940	-0.276891	-2.245055
H	0.518565	-2.012327	1.680630
H	-1.398607	1.524853	0.398905
H	-4.416070	4.553447	0.713868
H	-3.034173	6.065667	-0.660124
H	-0.840622	5.307300	-1.524690
H	2.324974	2.175923	-2.257671
H	0.459470	2.975595	1.528457
H	4.392810	1.526693	-1.092474
H	2.508265	2.302381	2.670212
H	4.495943	1.566710	1.388523

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	1.957367
F2	C24	1.338463
F3	C24	1.327353
O4	C8	1.411479
O4	C14	1.404154
O5	C17	1.384129
O5	C24	1.331963
O6	C25	1.366300
O6	C21	1.375502
C7	C8	1.530898
C7	C9	1.524409
C7	C11	1.529421
C7	C10	1.531844
C8	H31	1.097917
C8	H32	1.099228
C9	C12	1.396660
C9	C13	1.390056
C10	H33	1.090642
C10	H34	1.091519
C10	H35	1.090126
C11	H38	1.089314
C11	H37	1.091210
C11	H36	1.091336
C12	H39	1.082213
C12	C15	1.383695
C13	C16	1.390160
C13	H40	1.080641
C14	C18	1.508781
C14	H42	1.093332
C14	H41	1.097585
C15	H43	1.082475
C15	C17	1.386091
C16	H44	1.080200
C16	C17	1.383008
C18	C19	1.390843
C18	C20	1.391310
C19	C21	1.387733
C19	H45	1.083215
C20	C22	1.386131
C20	H46	1.083325
C21	C23	1.385725
C22	C23	1.387266
C22	H47	1.081855
C23	H48	1.082358
C25	C27	1.389119
C25	C26	1.392025
C26	H49	1.082830
C26	C28	1.384568
C27	C29	1.390306
C27	H50	1.081400
C28	C30	1.389521
C28	H51	1.082026
C29	H52	1.082212
C29	C30	1.386332
C30	H53	1.081530

Solvation input


CPCM Dielectric	-0.02659982Eh
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	-3928.09917991	Eh
Nuclear Repulsion	3621.02264054	Eh
Electronic Energy	-7549.12182045	Eh
One Electron Energy	-12640.17218284	Eh
Two Electron Energy	5091.05036239	Eh
Potential Energy	-7846.88873508	Eh
Kinetic Energy	3918.78955517	Eh
Virial Ratio	2.00237564
Dispersion correction	-0.033955957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.42290	69.22348	-2.19942
y	51.98510	-51.47749	0.50761
z	2.59005	-2.46749	0.12256
μ [Debye]			5.74588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09917991	Eh
Final Single Point Energy	-3928.13313586
CPCM Dielectric	-0.02659982	Eh
Nuclear Repulsion	3621.02264054	Eh
Dispersion correction	-0.033955957	Eh

Report data

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