oxyfluorfen_CONF19_octanol

Title:	oxyfluorfen_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362949
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_CONF19_octanol
Cl	-1.457929	-2.315237	-2.170730
F	-4.587622	2.009089	-0.050548
F	-5.626883	0.131017	-0.162243
F	-5.060118	0.936043	1.751242
O	0.304733	-1.834561	0.070888
O	3.083577	2.068673	-0.166578
O	5.432996	1.655869	0.904545
O	6.250880	-0.222891	0.312664
N	5.310699	0.510678	0.535761
C	1.496573	-1.194501	0.168462
C	2.881389	0.775976	0.045101
C	-0.868653	-1.161037	0.189160
C	1.633325	0.163511	-0.069302
C	3.985559	-0.035218	0.374307
C	-3.341303	0.072553	0.398368
C	2.591125	-1.993933	0.479959
C	3.829907	-1.403669	0.564334
C	-1.822433	-1.328901	-0.808113
C	-1.158558	-0.374451	1.294296
C	-3.061293	-0.720314	-0.704836
C	-2.389135	0.247093	1.396072
C	2.022337	2.930542	-0.587877
C	-4.656244	0.782136	0.486164
C	1.742236	2.826994	-2.069510
H	0.769003	0.746613	-0.353928
H	2.468781	-3.053994	0.654339
H	4.686897	-2.012708	0.815099
H	-0.424327	-0.251715	2.080563
H	-3.788231	-0.868796	-1.492321
H	-2.592746	0.858330	2.264830
H	1.124678	2.756248	0.011000
H	2.379328	3.929876	-0.342447
H	1.368863	1.846384	-2.365589
H	0.982913	3.562808	-2.337035
H	2.636911	3.045119	-2.653280

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	1.721176
F2	C23	1.340963
F3	C23	1.336611
F4	C23	1.336871
O5	C12	1.358108
O5	C10	1.356348
O6	C11	1.325426
O6	C22	1.430574
O7	N9	1.209306
O8	N9	1.213193
N9	C14	1.442243
C10	C16	1.390743
C10	C13	1.385435
C11	C14	1.409115
C11	C13	1.394943
C12	C19	1.387115
C12	C18	1.390118
C13	H25	1.080774
C14	C17	1.390322
C15	C23	1.496758
C15	C21	1.390144
C15	C20	1.387120
C16	C17	1.374813
C16	H26	1.081252
C17	H27	1.080853
C18	C20	1.384131
C19	H28	1.082763
C19	C21	1.382387
C20	H29	1.081951
C21	H30	1.081577
C22	H31	1.093080
C22	H32	1.089196
C22	C24	1.511428
C24	H33	1.090260
C24	H35	1.090325
C24	H34	1.090671

Solvation input


CPCM Dielectric	-0.02837412Eh
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	-1693.66724891	Eh
Nuclear Repulsion	2207.52331498	Eh
Electronic Energy	-3901.19056388	Eh
One Electron Energy	-6713.98240700	Eh
Two Electron Energy	2812.79184311	Eh
Potential Energy	-3382.07497199	Eh
Kinetic Energy	1688.40772309	Eh
Virial Ratio	2.00311508
Dispersion correction	-0.016578610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.06777	-27.21114	-2.14337
y	9.91560	-9.85856	0.05704
z	-1.77097	1.80938	0.03841
μ [Debye]			5.45082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66724891	Eh
Final Single Point Energy	-1693.68382752
CPCM Dielectric	-0.02837412	Eh
Nuclear Repulsion	2207.52331498	Eh
Dispersion correction	-0.016578610	Eh

Report data

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