Halfenprox_CONF94_water

Title:	Halfenprox_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460451
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_CONF94_water
Br	1.861210	-1.332628	1.876658
F	2.937769	-1.095933	-0.563465
F	3.518704	-2.892853	0.451552
O	-3.796335	0.047759	0.806304
O	1.567664	-2.844963	-0.434048
O	0.940212	2.003591	0.801924
C	-3.850003	-1.232343	-1.229463
C	-4.078141	0.130024	-0.573937
C	-2.405125	-1.661059	-1.001278
C	-4.108218	-1.068461	-2.732136
C	-4.857019	-2.241564	-0.678706
C	-1.356998	-0.855971	-1.453236
C	-2.068381	-2.846357	-0.354405
C	-3.817607	1.300654	1.454572
C	-0.028761	-1.207952	-1.275010
C	-0.744257	-3.213878	-0.156036
C	0.263775	-2.390644	-0.615226
C	-2.680680	2.190792	1.023317
C	-1.375835	1.705657	1.065684
C	-2.912830	3.475732	0.551865
C	-0.324814	2.508533	0.658228
C	-1.850590	4.274963	0.145138
C	-0.550465	3.800882	0.194615
C	2.484238	-2.098928	0.196830
C	1.846777	2.096158	-0.215457
C	3.186161	2.125527	0.151682
C	1.482688	2.105220	-1.556944
C	4.165038	2.158181	-0.829069
C	2.475019	2.144025	-2.527707
C	3.816563	2.170909	-2.173470
H	-3.445693	0.883683	-1.059462
H	-5.120309	0.441131	-0.734205
H	-3.962769	-2.014560	-3.254983
H	-5.136106	-0.745925	-2.909464
H	-3.447926	-0.329626	-3.187617
H	-4.767335	-3.207677	-1.177668
H	-5.870440	-1.877990	-0.856190
H	-4.752258	-2.409721	0.393186
H	-1.565527	0.075651	-1.964887
H	-2.836864	-3.510885	0.014206
H	-4.773142	1.815038	1.290820
H	-3.743826	1.090639	2.523934
H	0.746359	-0.563083	-1.664432
H	-0.504674	-4.138882	0.352282
H	-1.169499	0.703863	1.423862
H	-3.926146	3.854323	0.499132
H	-2.037015	5.277253	-0.217433
H	0.273348	4.430111	-0.117896
H	3.457586	2.111670	1.199404
H	0.442102	2.072844	-1.854828
H	5.206758	2.178427	-0.536755
H	2.189063	2.148653	-3.571445
H	4.582396	2.200802	-2.936934

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	1.948641
F2	C24	1.337811
F3	C24	1.328653
O4	C14	1.410833
O4	C8	1.411116
O5	C17	1.392608
O5	C24	1.339658
O6	C25	1.365830
O6	C21	1.369637
C7	C9	1.524316
C7	C10	1.533479
C7	C11	1.528379
C7	C8	1.528988
C8	H31	1.097145
C8	H32	1.099358
C9	C12	1.396783
C9	C13	1.391680
C10	H33	1.090701
C10	H34	1.091801
C10	H35	1.090562
C11	H37	1.091196
C11	H38	1.090048
C11	H36	1.091046
C12	C15	1.385593
C12	H39	1.083139
C13	H40	1.080758
C13	C16	1.388426
C14	H42	1.092284
C14	H41	1.097476
C14	C18	1.506960
C15	H43	1.080887
C15	C17	1.385515
C16	H44	1.082321
C16	C17	1.380108
C18	C20	1.388248
C18	C19	1.392757
C19	H45	1.083724
C19	C21	1.383935
C20	C22	1.390162
C20	H46	1.083015
C21	C23	1.391410
C22	H47	1.082034
C22	C23	1.384748
C23	H48	1.082710
C25	C26	1.389102
C25	C27	1.390047
C26	H49	1.082398
C26	C28	1.386052
C27	C29	1.388743
C27	H50	1.082868
C28	H51	1.082145
C28	C30	1.388888
C29	C30	1.387785
C29	H52	1.082211
C30	H53	1.081791

Solvation input


CPCM Dielectric	-0.02740971Eh
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	-3928.10016642	Eh
Nuclear Repulsion	3700.23846176	Eh
Electronic Energy	-7628.33862819	Eh
One Electron Energy	-12798.57748878	Eh
Two Electron Energy	5170.23886059	Eh
Potential Energy	-7846.88857722	Eh
Kinetic Energy	3918.78841079	Eh
Virial Ratio	2.00237618
Dispersion correction	-0.034249456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.01882	59.11983	-1.89899
y	26.41757	-25.29682	1.12075
z	-34.62260	33.49992	-1.12268
μ [Debye]			6.28943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10016642	Eh
Final Single Point Energy	-3928.13441588
CPCM Dielectric	-0.02740971	Eh
Nuclear Repulsion	3700.23846176	Eh
Dispersion correction	-0.034249456	Eh

Report data

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