fluopicolide_CONF14_octanol

Title:	fluopicolide_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396904
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF14_octanol
Cl	1.221277	3.873942	0.710573
Cl	-5.029499	0.017462	-0.144219
Cl	-0.362346	-2.024393	-1.867098
F	4.959753	-1.162916	0.910673
F	5.578262	0.840018	0.422779
F	5.177665	0.304973	2.465468
O	-2.094533	1.023049	-1.741732
N	-1.560618	0.387215	0.370550
N	1.037028	-0.058578	0.922398
C	-0.771513	1.537854	0.710933
C	0.697949	1.213770	0.810324
C	1.672166	2.212449	0.822654
C	3.334481	0.531312	1.036509
C	-2.759267	-1.134535	-1.022456
C	3.005179	1.875627	0.932142
C	-2.098346	0.203871	-0.841442
C	2.310643	-0.401346	1.032186
C	4.763635	0.123893	1.204326
C	-4.112924	-1.310840	-0.766324
C	-2.046475	-2.216013	-1.525092
C	-4.744032	-2.522250	-0.992703
C	-2.650407	-3.440261	-1.756239
C	-4.002169	-3.582796	-1.487892
H	-1.109410	1.945889	1.667835
H	-0.946590	2.314348	-0.031586
H	-1.553857	-0.390393	1.012385
H	3.764529	2.647510	0.934483
H	2.509983	-1.462269	1.120313
H	-5.798934	-2.638256	-0.785922
H	-2.076026	-4.270195	-2.144000
H	-4.484691	-4.533769	-1.668547

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	C12	1.725231
Cl2	C19	1.729598
Cl3	C20	1.729155
F4	C18	1.334381
F5	C18	1.336887
F6	C18	1.339660
O7	C16	1.217205
N8	H26	1.008302
N8	C16	1.338541
N8	C10	1.436147
N9	C17	1.323495
N9	C11	1.321516
C10	H25	1.088545
C10	C11	1.508054
C10	H24	1.093768
C11	C12	1.395210
C12	C15	1.379261
C13	C15	1.387990
C13	C17	1.384960
C13	C18	1.495538
C14	C19	1.388911
C14	C16	1.503633
C14	C20	1.389356
C15	H27	1.082784
C17	H28	1.083079
C19	C21	1.384579
C20	C22	1.384538
C21	C23	1.385760
C21	H29	1.081219
C22	H30	1.081232
C22	C23	1.385492
C23	H31	1.081579

Solvation input


CPCM Dielectric	-0.02825545Eh
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	-2403.36438184	Eh
Nuclear Repulsion	2322.34175013	Eh
Electronic Energy	-4725.70613197	Eh
One Electron Energy	-7928.45372528	Eh
Two Electron Energy	3202.74759331	Eh
Potential Energy	-4800.90773452	Eh
Kinetic Energy	2397.54335267	Eh
Virial Ratio	2.00242791
Dispersion correction	-0.016477965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11398	17.80833	-0.30565
y	-8.45971	7.08610	-1.37360
z	-1.68330	3.24829	1.56499
μ [Debye]			5.34950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36438184	Eh
Final Single Point Energy	-2403.38085981
CPCM Dielectric	-0.02825545	Eh
Nuclear Repulsion	2322.34175013	Eh
Dispersion correction	-0.016477965	Eh

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