fluxapyroxad_CONF1_octanol

Title:	fluxapyroxad_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422411
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF1_octanol
F	1.220658	0.444159	-2.516326
F	0.314070	1.567542	-0.884018
F	-1.814383	2.230765	2.568520
F	-3.814544	1.904145	-1.630406
F	-3.200209	3.354919	0.553143
O	2.628265	-2.437602	0.584021
N	0.701703	-1.335118	0.080843
N	4.475744	1.228977	0.204826
N	3.610540	1.829918	-0.598267
C	-1.602884	-1.992809	0.194266
C	-0.248503	-2.361555	0.121162
C	2.800703	-0.168011	0.051137
C	-2.015018	-0.572263	0.292625
C	2.586501	1.009337	-0.704035
C	2.045346	-1.417201	0.258058
C	4.046460	0.031154	0.610532
C	-2.583461	-2.977286	0.150438
C	0.083822	-3.714008	0.031380
C	-2.735143	0.009504	-0.746885
C	-1.697909	0.179182	1.422842
C	-2.250664	-4.318943	0.061128
C	1.474957	1.413829	-1.598314
C	-0.913179	-4.676496	0.006649
C	5.727489	1.865549	0.551769
C	-2.101075	1.495387	1.494813
C	-3.127696	1.327094	-0.644867
C	-2.816707	2.084017	0.468817
H	0.320968	-0.409568	-0.038256
H	4.629424	-0.594686	1.267053
H	-3.623763	-2.681306	0.202441
H	1.112956	-4.025867	-0.033545
H	-2.981760	-0.553156	-1.637717
H	-1.152009	-0.254861	2.250819
H	1.684359	2.352153	-2.111690
H	-3.026408	-5.072261	0.037196
H	-0.631036	-5.718861	-0.064742
H	5.782685	2.032739	1.625256
H	6.564991	1.245234	0.240294
H	5.781002	2.820401	0.038940

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.359292
F2	C22	1.371680
F3	C25	1.332599
F4	C26	1.332680
F5	C27	1.330179
O6	C15	1.219535
N7	C15	1.357763
N7	H28	1.007862
N7	C11	1.399318
N8	C24	1.446533
N8	N9	1.324638
N8	C16	1.335538
N9	C14	1.316509
C10	C11	1.405584
C10	C13	1.482390
C10	C17	1.390197
C11	C18	1.395575
C12	C14	1.415032
C12	C16	1.380036
C12	C15	1.474400
C13	C19	1.391982
C13	C20	1.393778
C14	C22	1.482862
C16	H29	1.078213
C17	H30	1.082837
C17	C21	1.385198
C18	H31	1.077306
C18	C23	1.386004
C19	H32	1.082122
C19	C26	1.378604
C20	H33	1.082565
C20	C25	1.378448
C21	C23	1.385525
C21	H35	1.081591
C22	H34	1.089888
C23	H36	1.082232
C24	H39	1.085173
C24	H37	1.087830
C24	H38	1.087758
C25	C27	1.382491
C26	C27	1.382005

Solvation input


CPCM Dielectric	-0.02775087Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1432.00916721	Eh
Nuclear Repulsion	2528.46984170	Eh
Electronic Energy	-3960.47900891	Eh
One Electron Energy	-6992.79172516	Eh
Two Electron Energy	3032.31271625	Eh
Potential Energy	-2858.68305375	Eh
Kinetic Energy	1426.67388654	Eh
Virial Ratio	2.00373966
Dispersion correction	-0.019963608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39252	-18.88725	1.50527
y	-19.03904	19.32454	0.28550
z	3.53335	-3.11446	0.41889
μ [Debye]			4.03724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00916721	Eh
Final Single Point Energy	-1432.02913082
CPCM Dielectric	-0.02775087	Eh
Nuclear Repulsion	2528.4698417	Eh
Dispersion correction	-0.019963608	Eh

Report data

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