acifluorfen_CONF1_water

Title:	acifluorfen_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467275
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_CONF1_water
Cl	0.662952	1.078506	-2.309954
F	4.924195	-1.639258	-0.837341
F	5.863531	0.184142	-0.197752
F	5.242541	-1.267045	1.258039
O	0.008808	2.085652	0.380122
O	-2.939944	-2.342426	1.787954
O	-2.432288	-2.673701	-0.366519
O	-5.975442	0.597513	-0.061138
O	-5.182150	-1.373777	0.089157
N	-5.045276	-0.169805	0.064798
C	1.157905	1.348196	0.323300
C	-1.199943	1.467588	0.316326
C	3.559717	-0.017136	0.190817
C	-2.628927	-0.470665	0.408730
C	-1.362854	0.100355	0.472093
C	-3.713858	0.372318	0.178105
C	1.604905	0.836387	-0.890706
C	1.909526	1.166134	1.469606
C	2.806029	0.154689	-0.962831
C	3.115715	0.489647	1.404702
C	-2.295198	2.301142	0.100576
C	-3.551081	1.748685	0.030250
C	4.894057	-0.690841	0.104162
C	-2.699063	-1.977073	0.626366
H	-0.508481	-0.539954	0.655253
H	1.554224	1.564534	2.410464
H	3.139526	-0.229402	-1.917742
H	3.693318	0.364473	2.309803
H	-2.155673	3.366853	-0.019180
H	-4.398654	2.392753	-0.152265

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	1.720512
F2	C23	1.336724
F3	C23	1.340383
F4	C23	1.335996
O5	C11	1.366563
O5	C12	1.359100
O6	C24	1.241287
O7	C24	1.241886
O8	N10	1.212372
O9	N10	1.211972
N10	C16	1.442016
C11	C17	1.391247
C11	C18	1.382786
C12	C15	1.385687
C12	C21	1.393178
C13	C23	1.497281
C13	C19	1.388695
C13	C20	1.388338
C14	C15	1.390331
C14	C24	1.523663
C14	C16	1.393156
C15	H25	1.083280
C16	C22	1.393823
C17	C19	1.382973
C18	C20	1.384463
C18	H26	1.081747
C19	H27	1.081943
C20	H28	1.080973
C21	C22	1.373826
C21	H29	1.081457
C22	H30	1.080053

Solvation input


CPCM Dielectric	-0.14042485Eh
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	-1727.95099037	Eh
Nuclear Repulsion	2168.97251124	Eh
Electronic Energy	-3896.92350160	Eh
One Electron Energy	-6709.24276448	Eh
Two Electron Energy	2812.31926287	Eh
Potential Energy	-3450.71824873	Eh
Kinetic Energy	1722.76725836	Eh
Virial Ratio	2.00300896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.83185	21.86696	7.03512
y	7.44943	-1.36057	6.08886
z	5.99947	-6.49579	-0.49633
μ [Debye]			23.68287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1727.95099037	Eh
Dispersion correction	-0.0150963	Eh
Final Single Point Energy	-1727.96608667	Eh
CPCM Dielectric	-0.14042485	Eh
Nuclear Repulsion	2168.97251124	Eh

Report data

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