acifluorfen_CONF3_water

Title:	acifluorfen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467277
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H6ClF3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
acifluorfen_CONF3_water
Cl	1.722833	2.122244	-2.535133
F	4.851529	-1.984453	-0.038072
F	5.829684	-0.076619	-0.153920
F	5.165412	-0.833833	1.748669
O	-0.156565	1.701000	-0.408940
O	-2.774927	-2.725579	1.354638
O	-3.285062	-2.781990	-0.824247
O	-6.123896	0.603818	0.762033
O	-5.446095	-1.415897	0.759098
N	-5.247363	-0.225978	0.648693
C	1.013181	1.055749	-0.165770
C	-1.369738	1.154832	-0.130956
C	3.510677	-0.079726	0.256254
C	-2.877202	-0.699214	0.185740
C	-1.602688	-0.211039	-0.079129
C	-3.904663	0.223734	0.369817
C	2.026505	1.210122	-1.106826
C	1.260428	0.333641	0.992996
C	3.274653	0.652802	-0.897882
C	2.501666	-0.240795	1.198005
C	-2.408107	2.065246	0.049747
C	-3.676638	1.595703	0.294068
C	4.839419	-0.737494	0.455675
C	-3.019010	-2.216218	0.248286
H	-0.797586	-0.915130	-0.246386
H	0.489599	0.222507	1.744153
H	4.044987	0.793643	-1.643822
H	2.666948	-0.803580	2.106390
H	-2.217087	3.128344	-0.003098
H	-4.481226	2.302279	0.434986

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.721698
F2	C23	1.341208
F3	C23	1.337530
F4	C23	1.336932
O5	C11	1.357861
O5	C12	1.359177
O6	C24	1.242192
O7	C24	1.241454
O8	N10	1.212319
O9	N10	1.211442
N10	C16	1.443210
C11	C18	1.387555
C11	C17	1.391489
C12	C15	1.386562
C12	C21	1.392737
C13	C23	1.495989
C13	C20	1.389583
C13	C19	1.387204
C14	C15	1.390272
C14	C24	1.524901
C14	C16	1.393339
C15	H25	1.082547
C16	C22	1.392850
C17	C19	1.382800
C18	H26	1.082019
C18	C20	1.382996
C19	H27	1.081516
C20	H28	1.081299
C21	C22	1.374531
C21	H29	1.081415
C22	H30	1.080032

Solvation input


CPCM Dielectric	-0.13624177Eh
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	-1727.95048147	Eh
Nuclear Repulsion	2131.88719186	Eh
Electronic Energy	-3859.83767333	Eh
One Electron Energy	-6634.31980949	Eh
Two Electron Energy	2774.48213616	Eh
Potential Energy	-3450.70524126	Eh
Kinetic Energy	1722.75475979	Eh
Virial Ratio	2.00301594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55673	24.63743	7.08070
y	4.21190	1.82493	6.03683
z	4.24341	-4.51244	-0.26903
μ [Debye]			23.66085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.95048147	Eh
Dispersion correction	-0.01436422	Eh
Final Single Point Energy	-1727.96484569	Eh
CPCM Dielectric	-0.13624177	Eh
Nuclear Repulsion	2131.88719186	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License