oxyfluorfen_CONF1_octanol

Title:	oxyfluorfen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362956
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_CONF1_octanol
Cl	-0.459808	-0.885017	2.348988
F	-4.651469	1.796259	-0.690289
F	-5.697614	-0.073058	-0.865787
F	-5.252150	0.729950	1.079466
O	0.153537	-2.152949	-0.248173
O	2.856335	1.771173	-0.788963
O	6.086242	-0.483706	-0.329499
O	5.277033	1.437700	0.114073
N	5.147382	0.263480	-0.144090
C	1.340605	-1.496359	-0.249068
C	2.688122	0.487692	-0.502399
C	-1.016709	-1.456334	-0.226133
C	1.443520	-0.144098	-0.525916
C	3.821777	-0.298583	-0.212335
C	-3.457874	-0.154661	-0.165383
C	2.462070	-2.272572	0.025670
C	3.693239	-1.663901	0.028203
C	-1.443205	-0.824896	0.937729
C	-1.812241	-1.428603	-1.358900
C	-2.661381	-0.169299	0.970976
C	-3.035856	-0.783637	-1.329947
C	1.739298	2.627978	-1.042893
C	-4.767007	0.572464	-0.155301
C	1.027023	3.044277	0.224486
H	0.555123	0.420830	-0.771187
H	2.363381	-3.327154	0.243285
H	4.569997	-2.255333	0.250598
H	-1.474119	-1.924660	-2.259364
H	-2.974200	0.315200	1.885951
H	-3.645844	-0.777670	-2.223543
H	2.179111	3.498156	-1.528691
H	1.057404	2.170926	-1.764954
H	0.559028	2.208602	0.746306
H	1.712569	3.538247	0.914154
H	0.240417	3.755668	-0.030601

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	1.721144
F2	C23	1.340610
F3	C23	1.336981
F4	C23	1.335970
O5	C12	1.362070
O5	C10	1.356555
O6	C11	1.325797
O6	C22	1.430513
O7	N9	1.214134
O8	N9	1.209235
N9	C14	1.441458
C10	C16	1.391284
C10	C13	1.384141
C11	C14	1.409801
C11	C13	1.395975
C12	C18	1.391110
C12	C19	1.384486
C13	H25	1.080995
C14	C17	1.392291
C15	C20	1.387778
C15	C23	1.497545
C15	C21	1.389215
C16	C17	1.373413
C16	H26	1.081314
C17	H27	1.080720
C18	C20	1.383787
C19	H28	1.082236
C19	C21	1.383493
C20	H29	1.081561
C21	H30	1.081959
C22	H31	1.089332
C22	H32	1.093274
C22	C24	1.512247
C24	H33	1.090719
C24	H34	1.090698
C24	H35	1.090823

Solvation input


CPCM Dielectric	-0.02814715Eh
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	-1693.66731378	Eh
Nuclear Repulsion	2247.01959243	Eh
Electronic Energy	-3940.68690621	Eh
One Electron Energy	-6793.16575067	Eh
Two Electron Energy	2852.47884446	Eh
Potential Energy	-3382.07155971	Eh
Kinetic Energy	1688.40424593	Eh
Virial Ratio	2.00311718
Dispersion correction	-0.017682174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22805	-22.90782	-2.67977
y	6.28093	-6.65556	-0.37462
z	-7.06730	6.21489	-0.85241
μ [Debye]			7.21087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66731378	Eh
Final Single Point Energy	-1693.68499595
CPCM Dielectric	-0.02814715	Eh
Nuclear Repulsion	2247.01959243	Eh
Dispersion correction	-0.017682174	Eh

Report data

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