Halfenprox_CONF22_water

Title:	Halfenprox_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411964
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_CONF22_water
Br	2.352080	-3.353382	-1.058546
F	2.940816	-1.209995	0.429156
F	3.599560	-1.035044	-1.608200
O	-4.275973	0.682573	-0.500906
O	1.523927	-0.710992	-1.216099
O	0.486501	2.433990	-0.718295
C	-3.817373	-1.393027	0.633975
C	-4.314972	0.051401	0.760813
C	-2.370212	-1.334821	0.162079
C	-4.715294	-2.176062	-0.324919
C	-3.928752	-2.042077	2.017336
C	-1.359688	-0.951378	1.044154
C	-2.014072	-1.551713	-1.167141
C	-4.359126	2.085999	-0.440448
C	-0.049731	-0.771383	0.628716
C	-0.709733	-1.375355	-1.605620
C	0.257744	-0.976994	-0.704500
C	-3.066910	2.750746	-0.032541
C	-1.845868	2.267724	-0.495531
C	-3.086243	3.882687	0.773424
C	-0.670478	2.925748	-0.168967
C	-1.903309	4.539361	1.087166
C	-0.686753	4.073071	0.615331
C	2.586966	-1.424521	-0.844259
C	1.635990	2.338929	0.018932
C	2.827811	2.377056	-0.694113
C	1.643473	2.140601	1.394374
C	4.031301	2.208174	-0.026502
C	2.856952	1.980763	2.049447
C	4.054173	2.011928	1.348065
H	-5.341266	0.054208	1.153517
H	-3.688944	0.585198	1.487486
H	-4.364939	-3.202992	-0.439436
H	-5.729479	-2.217858	0.074684
H	-4.779917	-1.736018	-1.318884
H	-3.516842	-3.051724	2.007937
H	-4.976060	-2.114500	2.314303
H	-3.413386	-1.477156	2.794250
H	-1.585203	-0.759322	2.084601
H	-2.753581	-1.855168	-1.894465
H	-4.630155	2.420078	-1.445289
H	-5.166535	2.410515	0.227499
H	0.694923	-0.446417	1.341008
H	-0.456662	-1.530381	-2.646312
H	-1.799048	1.385793	-1.123789
H	-4.028786	4.256477	1.154348
H	-1.926308	5.425525	1.707556
H	0.229372	4.596511	0.857130
H	2.809542	2.528930	-1.765885
H	0.720516	2.096462	1.957627
H	4.956344	2.235645	-0.587374
H	2.858798	1.822143	3.119881
H	4.994548	1.882683	1.866771

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	1.954890
F2	C24	1.338961
F3	C24	1.326893
O4	C14	1.407187
O4	C8	1.411323
O5	C17	1.391298
O5	C24	1.333207
O6	C25	1.368892
O6	C21	1.371928
C7	C9	1.523269
C7	C11	1.532109
C7	C8	1.532992
C7	C10	1.529341
C8	H31	1.098865
C8	H32	1.097681
C9	C13	1.393091
C9	C12	1.395078
C10	H33	1.091077
C10	H35	1.088936
C10	H34	1.090872
C11	H37	1.091003
C11	H38	1.090107
C11	H36	1.090479
C12	H39	1.081791
C12	C15	1.385992
C13	H40	1.080721
C13	C16	1.387323
C14	H42	1.096984
C14	C18	1.509337
C14	H41	1.093056
C15	C17	1.383576
C15	H43	1.080496
C16	C17	1.380840
C16	H44	1.082182
C18	C19	1.392341
C18	C20	1.389692
C19	H45	1.083837
C19	C21	1.386067
C20	C22	1.388880
C20	H46	1.083148
C21	C23	1.389870
C22	H47	1.081989
C22	C23	1.385663
C23	H48	1.082470
C25	C27	1.389687
C25	C26	1.389361
C26	C28	1.386583
C26	H49	1.082633
C27	C29	1.388236
C27	H50	1.082151
C28	H51	1.082144
C28	C30	1.388694
C29	C30	1.387893
C29	H52	1.082124
C30	H53	1.081696

Solvation input


CPCM Dielectric	-0.02774262Eh
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	-3928.10081482	Eh
Nuclear Repulsion	3657.55916869	Eh
Electronic Energy	-7585.65998351	Eh
One Electron Energy	-12713.56022173	Eh
Two Electron Energy	5127.90023822	Eh
Potential Energy	-7846.90174841	Eh
Kinetic Energy	3918.80093359	Eh
Virial Ratio	2.00237314
Dispersion correction	-0.034992327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.43926	64.67635	-1.76292
y	45.71143	-45.18152	0.52991
z	24.34161	-22.84114	1.50047
μ [Debye]			6.03648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10081482	Eh
Final Single Point Energy	-3928.13580714
CPCM Dielectric	-0.02774262	Eh
Nuclear Repulsion	3657.55916869	Eh
Dispersion correction	-0.034992327	Eh

Report data

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