oxyfluorfen_CONF15_water

Title:	oxyfluorfen_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362936
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF15_water
Cl	-1.553818	-1.889714	2.820322
F	-4.797084	1.839547	-0.192131
F	-5.051132	0.420104	-1.784039
F	-5.706165	-0.067123	0.204853
O	0.318478	-1.666545	0.648354
O	3.173822	2.064768	-0.257672
O	6.099161	-0.576312	-1.179896
O	5.600633	1.449190	-0.763436
N	5.309801	0.274783	-0.819574
C	1.507724	-1.125193	0.273898
C	2.945489	0.761856	-0.162240
C	-0.865355	-1.068954	0.349652
C	1.704360	0.241562	0.206834
C	3.990179	-0.151096	-0.432797
C	-3.384856	-0.041593	-0.193935
C	2.535849	-2.023999	0.010213
C	3.766405	-1.523758	-0.336027
C	-1.875208	-1.141781	1.302968
C	-1.120787	-0.469736	-0.875794
C	-3.135945	-0.638539	1.033402
C	-2.373712	0.049102	-1.142813
C	2.105787	3.013773	-0.144026
C	-4.734705	0.533445	-0.489269
C	1.230289	3.056454	-1.375609
H	0.888863	0.907133	0.450855
H	2.369376	-3.090074	0.073950
H	4.568699	-2.215462	-0.544523
H	-0.349174	-0.418794	-1.632786
H	-3.905600	-0.717115	1.789308
H	-2.547329	0.510632	-2.105124
H	1.527202	2.834368	0.764825
H	2.615940	3.966289	-0.013239
H	0.501477	3.858452	-1.256766
H	1.818719	3.269878	-2.267709
H	0.676278	2.132118	-1.540686

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.721935
F2	C23	1.340927
F3	C23	1.337685
F4	C23	1.336496
O5	C12	1.359338
O5	C10	1.359259
O6	C11	1.326206
O6	C22	1.433257
O7	N9	1.215436
O8	N9	1.211184
N9	C14	1.439573
C10	C16	1.390835
C10	C13	1.382455
C11	C14	1.413527
C11	C13	1.395465
C12	C19	1.387813
C12	C18	1.390654
C13	H25	1.080540
C14	C17	1.394145
C15	C21	1.389607
C15	C23	1.496657
C15	C20	1.387320
C16	H26	1.080875
C16	C17	1.372731
C17	H27	1.079630
C18	C20	1.383971
C19	H28	1.082136
C19	C21	1.382141
C20	H29	1.081636
C21	H30	1.081293
C22	H32	1.088415
C22	H31	1.092226
C22	C24	1.511660
C24	H34	1.089790
C24	H33	1.090180
C24	H35	1.090218

Solvation input


CPCM Dielectric	-0.03544522Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.65716241	Eh
Nuclear Repulsion	2205.33234802	Eh
Electronic Energy	-3898.98951043	Eh
One Electron Energy	-6709.41694447	Eh
Two Electron Energy	2810.42743403	Eh
Potential Energy	-3382.05596047	Eh
Kinetic Energy	1688.39879805	Eh
Virial Ratio	2.00311441
Dispersion correction	-0.016865516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36504	-26.63823	-2.27319
y	10.81760	-10.60241	0.21519
z	-8.06452	8.05371	-0.01081
μ [Debye]			5.80389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65716241	Eh
Final Single Point Energy	-1693.67402793
CPCM Dielectric	-0.03544522	Eh
Nuclear Repulsion	2205.33234802	Eh
Dispersion correction	-0.016865516	Eh

Report data

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