acifluorfen_CONF4_octanol

Title:	acifluorfen_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291935
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF4_octanol
Cl	-1.652089	-2.674473	1.761061
F	-5.375705	0.847841	-1.514187
F	-5.683748	0.409513	0.569893
F	-4.675693	2.218289	-0.015910
O	0.136740	-1.761560	-0.308328
O	2.953349	2.949011	-0.050839
O	3.102803	2.135087	2.032463
O	5.426360	1.476333	0.208744
O	6.094418	-0.202117	-0.925547
N	5.232515	0.424210	-0.358944
C	-1.020663	-1.049761	-0.288176
C	1.346671	-1.159193	-0.321326
C	-3.486585	0.212056	-0.275749
C	2.849816	0.633996	0.208661
C	1.572706	0.099130	0.225200
C	3.887952	-0.106360	-0.348325
C	-1.991827	-1.420543	0.632287
C	-1.282044	-0.035617	-1.198879
C	-3.230805	-0.799665	0.635635
C	-2.510084	0.596414	-1.189327
C	2.390186	-1.895141	-0.870459
C	3.662305	-1.368386	-0.880598
C	-4.808701	0.915684	-0.302333
C	3.018263	1.983397	0.844215
H	0.764163	0.665278	0.670799
H	-0.532116	0.250025	-1.925580
H	-3.973588	-1.114042	1.355741
H	-2.697767	1.381892	-1.909608
H	2.202915	-2.877390	-1.283205
H	4.471792	-1.944283	-1.305188
H	3.043341	3.816771	0.376410

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	1.721015
F2	C23	1.339659
F3	C23	1.335176
F4	C23	1.340339
O5	C11	1.358913
O5	C12	1.351646
O6	C24	1.318236
O6	H31	0.971415
O7	C24	1.200871
O8	N10	1.211119
O9	N10	1.206732
N10	C16	1.445499
C11	C17	1.388485
C11	C18	1.387872
C12	C15	1.390381
C12	C21	1.389996
C13	C23	1.497928
C13	C20	1.391370
C13	C19	1.385505
C14	C24	1.501062
C14	C16	1.391433
C14	C15	1.384690
C15	H25	1.082970
C16	C22	1.388143
C17	C19	1.385845
C18	C20	1.381172
C18	H26	1.082625
C19	H27	1.081255
C20	H28	1.082130
C21	C22	1.376902
C21	H29	1.081778
C22	H30	1.080372

Solvation input


CPCM Dielectric	-0.03434074Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1728.41205201	Eh
Nuclear Repulsion	2160.03131158	Eh
Electronic Energy	-3888.44336359	Eh
One Electron Energy	-6668.64717303	Eh
Two Electron Energy	2780.20380945	Eh
Potential Energy	-3451.58835256	Eh
Kinetic Energy	1723.17630055	Eh
Virial Ratio	2.00303843
Dispersion correction	-0.014886003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11272	-21.48243	-1.36971
y	0.53635	-0.91831	-0.38195
z	-5.32352	3.85830	-1.46522
μ [Debye]			5.18977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.41205201	Eh
CPCM Dielectric	-0.03434074	Eh
Nuclear Repulsion	2160.03131158	Eh
Dispersion correction	-0.014886003	Eh

Report data

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