acifluorfen_CONF3_water

Title:	acifluorfen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291930
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF3_water
Cl	-1.656103	-1.887967	-2.672100
F	-5.089103	0.943726	1.752244
F	-4.810101	2.010900	-0.092268
F	-5.808707	0.111028	-0.096942
O	0.142793	-1.762324	-0.421427
O	3.562296	2.595392	-0.868249
O	2.535756	2.806871	1.114634
O	5.299792	1.394499	1.048940
O	6.113224	-0.548955	0.701670
N	5.188554	0.227426	0.740784
C	-1.020907	-1.097974	-0.177306
C	1.346804	-1.215289	-0.124099
C	-3.480552	0.104136	0.254486
C	2.831757	0.642871	0.189398
C	1.565005	0.158052	-0.083595
C	3.869295	-0.257367	0.411314
C	-1.991988	-1.112337	-1.172749
C	-1.286737	-0.482221	1.035245
C	-3.223134	-0.519621	-0.958991
C	-2.511232	0.125141	1.248566
C	2.389015	-2.107899	0.095519
C	3.653025	-1.626787	0.359512
C	-4.796982	0.788018	0.458221
C	2.985381	2.133506	0.223841
H	0.762218	0.855925	-0.282945
H	-0.543188	-0.481752	1.821823
H	-3.965308	-0.546688	-1.745974
H	-2.692583	0.600114	2.202276
H	2.207581	-3.173547	0.065356
H	4.456953	-2.323744	0.546145
H	3.628505	3.564670	-0.836406

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	C17	1.721184
F2	C23	1.335693
F3	C23	1.341138
F4	C23	1.337950
O5	C11	1.362040
O5	C12	1.355468
O6	C24	1.318647
O6	H31	0.972058
O7	C24	1.203784
O8	N10	1.212185
O9	N10	1.208020
N10	C16	1.443613
C11	C17	1.390723
C11	C18	1.385676
C12	C15	1.391157
C12	C21	1.389672
C13	C23	1.497395
C13	C20	1.388603
C13	C19	1.388475
C14	C24	1.498926
C14	C16	1.391460
C14	C15	1.383559
C15	H25	1.082236
C16	C22	1.387360
C17	C19	1.383013
C18	C20	1.383395
C18	H26	1.082391
C19	H27	1.082080
C20	H28	1.080764
C21	C22	1.377999
C21	H29	1.081404
C22	H30	1.080223

Solvation input


CPCM Dielectric	-0.03997379Eh
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	-1728.40545878	Eh
Nuclear Repulsion	2160.39434669	Eh
Electronic Energy	-3888.79980547	Eh
One Electron Energy	-6669.42447230	Eh
Two Electron Energy	2780.62466683	Eh
Potential Energy	-3451.55940673	Eh
Kinetic Energy	1723.15394795	Eh
Virial Ratio	2.00304762
Dispersion correction	-0.014883392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64166	-21.53553	-0.89387
y	-1.72810	0.70066	-1.02744
z	3.87218	-4.46991	-0.59774
μ [Debye]			3.78031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.40545878	Eh
CPCM Dielectric	-0.03997379	Eh
Nuclear Repulsion	2160.39434669	Eh
Dispersion correction	-0.014883392	Eh

Report data

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