oxyfluorfen_CONF18_octanol

Title:	oxyfluorfen_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362950
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF18_octanol
Cl	-1.256351	-2.210018	-2.055185
F	-5.115003	0.978928	1.670010
F	-4.480060	2.112079	-0.042675
F	-5.541105	0.261888	-0.311155
O	0.320819	-1.830360	0.357393
O	2.994049	2.076013	-0.398279
O	6.234296	-0.073777	0.280221
O	5.373426	1.841768	0.648695
N	5.277326	0.657402	0.424674
C	1.501634	-1.164353	0.340253
C	2.834252	0.810628	-0.033320
C	-0.853555	-1.142752	0.380727
C	1.597865	0.164774	-0.036452
C	3.965654	0.065466	0.352495
C	-3.307723	0.134775	0.425098
C	2.624992	-1.904463	0.695114
C	3.848938	-1.279734	0.687970
C	-1.722438	-1.264108	-0.695437
C	-1.210846	-0.371986	1.476060
C	-2.956684	-0.635752	-0.673565
C	-2.434003	0.271188	1.497477
C	1.929898	2.800814	-1.023014
C	-4.614053	0.866739	0.435789
C	1.708769	2.384650	-2.459515
H	0.710114	0.700655	-0.341213
H	2.534495	-2.943921	0.978584
H	4.727082	-1.839833	0.976571
H	-0.533013	-0.282005	2.315269
H	-3.621088	-0.749525	-1.519550
H	-2.694781	0.870104	2.359372
H	1.013569	2.730081	-0.431394
H	2.256037	3.838743	-0.977983
H	2.622778	2.493206	-3.043790
H	1.357711	1.357305	-2.557966
H	0.951572	3.033433	-2.901590

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	C18	1.720726
F2	C23	1.336727
F3	C23	1.340803
F4	C23	1.335363
O5	C12	1.361067
O5	C10	1.355796
O6	C11	1.326623
O6	C22	1.431100
O7	N9	1.212964
O8	N9	1.209191
N9	C14	1.440861
C10	C13	1.384827
C10	C16	1.391266
C11	C14	1.408613
C11	C13	1.394916
C12	C19	1.386179
C12	C18	1.388457
C13	H25	1.080810
C14	C17	1.391305
C15	C23	1.497459
C15	C21	1.389961
C15	C20	1.387083
C16	C17	1.374184
C16	H26	1.081211
C17	H27	1.080804
C18	C20	1.385162
C19	H28	1.082509
C19	C21	1.382116
C20	H29	1.081697
C21	H30	1.081466
C22	H31	1.093012
C22	H32	1.088894
C22	C24	1.511829
C24	H34	1.090125
C24	H33	1.090217
C24	H35	1.090732

Solvation input


CPCM Dielectric	-0.02833727Eh
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	-1693.66717041	Eh
Nuclear Repulsion	2218.33297355	Eh
Electronic Energy	-3912.00014396	Eh
One Electron Energy	-6735.62049499	Eh
Two Electron Energy	2823.62035103	Eh
Potential Energy	-3382.08747277	Eh
Kinetic Energy	1688.42030236	Eh
Virial Ratio	2.00310756
Dispersion correction	-0.016883683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27619	-26.55519	-2.27900
y	7.96277	-8.11204	-0.14927
z	-2.98664	3.02060	0.03396
μ [Debye]			5.80580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66717041	Eh
Final Single Point Energy	-1693.68405409
CPCM Dielectric	-0.02833727	Eh
Nuclear Repulsion	2218.33297355	Eh
Dispersion correction	-0.016883683	Eh

Report data

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