acifluorfen_CONF5_water

Title:	acifluorfen_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF5_water
Cl	-1.659507	-0.361012	-3.030644
F	-5.623077	0.025838	1.726972
F	-5.996190	-0.922810	-0.169560
F	-5.049863	-2.021320	1.414398
O	-0.019211	0.797385	-0.945944
O	5.310638	1.416601	-1.319274
O	4.773946	2.736156	0.411813
O	5.755636	-0.033507	1.148184
O	4.840843	-1.780155	1.962443
N	4.798345	-0.757154	1.321228
C	-1.233586	0.384589	-0.481181
C	1.123430	0.373224	-0.355159
C	-3.763103	-0.371305	0.348469
C	3.463213	0.805845	-0.024409
C	2.243237	1.173302	-0.558050
C	3.543683	-0.365569	0.725188
C	-2.131557	-0.160896	-1.388479
C	-1.603936	0.555132	0.843901
C	-3.401404	-0.534086	-0.979970
C	-2.864060	0.171130	1.260323
C	1.212620	-0.802657	0.380875
C	2.427953	-1.165188	0.922864
C	-5.110211	-0.818901	0.824505
C	4.608039	1.747345	-0.253745
H	2.150711	2.082948	-1.138108
H	-0.909236	0.993071	1.549003
H	-4.085340	-0.953099	-1.705291
H	-3.134155	0.308778	2.298380
H	0.355503	-1.443925	0.532774
H	2.494917	-2.077683	1.496820
H	6.020766	2.062403	-1.470388

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	1.720344
F2	C23	1.338306
F3	C23	1.335635
F4	C23	1.340682
O5	C11	1.364226
O5	C12	1.354462
O6	H31	0.971688
O6	C24	1.318480
O7	C24	1.203428
O8	N10	1.212442
O9	N10	1.208095
N10	C16	1.443184
C11	C17	1.388199
C11	C18	1.386393
C12	C15	1.391135
C12	C21	1.390107
C13	C23	1.497215
C13	C19	1.386389
C13	C20	1.390680
C14	C15	1.381354
C14	C24	1.499881
C14	C16	1.393048
C15	H25	1.082813
C16	C22	1.386838
C17	C19	1.385158
C18	C20	1.381585
C18	H26	1.082390
C19	H27	1.081402
C20	H28	1.081416
C21	H29	1.081179
C21	C22	1.379208
C22	H30	1.080073

Solvation input


CPCM Dielectric	-0.04093933Eh
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	-1728.40559334	Eh
Nuclear Repulsion	2137.07093300	Eh
Electronic Energy	-3865.47652634	Eh
One Electron Energy	-6622.62984041	Eh
Two Electron Energy	2757.15331407	Eh
Potential Energy	-3451.56744816	Eh
Kinetic Energy	1723.16185482	Eh
Virial Ratio	2.00304309
Dispersion correction	-0.014772024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.66699	-22.10220	-1.43521
y	4.25314	-4.24843	0.00471
z	2.77593	-3.62522	-0.84929
μ [Debye]			4.23889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.40559334	Eh
Final Single Point Energy	-1728.42036536
CPCM Dielectric	-0.04093933	Eh
Nuclear Repulsion	2137.070933	Eh
Dispersion correction	-0.014772024	Eh

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