fluopicolide_CONF40_octanol

Title:	fluopicolide_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396885
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_CONF40_octanol
Cl	-0.129010	0.383475	2.791224
Cl	-4.307008	0.833476	-2.181419
Cl	-0.375884	-2.195536	-0.126968
F	4.807620	-0.916771	1.462207
F	5.344448	0.318899	-0.217109
F	5.429344	1.115945	1.778407
O	-0.778380	0.658729	-2.033468
N	-1.578020	1.072097	0.040116
N	1.662257	2.063007	-0.297683
C	-0.672554	2.161783	0.328017
C	0.735221	1.676761	0.565214
C	1.063866	0.840357	1.632251
C	3.301143	0.776064	0.846286
C	-2.430697	-0.805227	-1.168323
C	2.356670	0.379645	1.780970
C	-1.516538	0.384867	-1.105572
C	2.907146	1.633267	-0.169417
C	4.722117	0.320977	0.964477
C	-3.714577	-0.713975	-1.687213
C	-1.974139	-2.056585	-0.774108
C	-4.528499	-1.827484	-1.810318
C	-2.763997	-3.187410	-0.887896
C	-4.041547	-3.061485	-1.410206
H	-1.053630	2.688764	1.202690
H	-0.658385	2.871268	-0.498768
H	-2.206690	0.759157	0.762615
H	2.610981	-0.271069	2.607560
H	3.609526	1.985588	-0.914703
H	-5.526996	-1.736498	-2.214650
H	-2.389937	-4.152901	-0.577160
H	-4.667211	-3.938388	-1.505926

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	1.724794
Cl2	C19	1.729109
Cl3	C20	1.729889
F4	C18	1.336812
F5	C18	1.335457
F6	C18	1.339637
O7	C16	1.216909
N8	C10	1.445742
N8	C16	1.337410
N8	H26	1.007553
N9	C17	1.323207
N9	C11	1.324074
C10	C11	1.507760
C10	H25	1.089561
C10	H24	1.089945
C11	C12	1.395044
C12	C15	1.380476
C13	C17	1.386248
C13	C18	1.496743
C13	C15	1.386655
C14	C16	1.501981
C14	C19	1.387776
C14	C20	1.389154
C15	H27	1.082291
C17	H28	1.083014
C19	C21	1.384748
C20	C22	1.384048
C21	C23	1.385630
C21	H29	1.081092
C22	C23	1.385929
C22	H30	1.081041
C23	H31	1.081470

Solvation input


CPCM Dielectric	-0.03217474Eh
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	-2403.36316316	Eh
Nuclear Repulsion	2394.72373533	Eh
Electronic Energy	-4798.08689850	Eh
One Electron Energy	-8073.47782825	Eh
Two Electron Energy	3275.39092975	Eh
Potential Energy	-4800.91053028	Eh
Kinetic Energy	2397.54736712	Eh
Virial Ratio	2.00242573
Dispersion correction	-0.017976693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.68315	15.76494	-1.91821
y	-0.79627	-0.08146	-0.87773
z	-4.55361	6.53032	1.97671
μ [Debye]			7.34809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36316316	Eh
Final Single Point Energy	-2403.38113986
CPCM Dielectric	-0.03217474	Eh
Nuclear Repulsion	2394.72373533	Eh
Dispersion correction	-0.017976693	Eh

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