fluopyram_CONF129_octanol

Title:	fluopyram_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422525
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF129_octanol
Cl	-0.819360	-0.234124	2.230242
F	5.881153	-0.172246	-1.029198
F	5.044945	-1.148152	0.684538
F	4.195934	-1.475085	-1.270839
F	-4.599332	2.569893	-0.263803
F	-5.736653	1.149683	-1.414786
F	-5.944053	1.219047	0.725350
O	2.177556	-1.725408	0.824569
N	0.804722	-1.161073	-0.875681
N	-2.910711	-1.708863	-0.784322
C	-0.917686	-2.616706	0.196129
C	0.106674	-2.426877	-0.924383
C	-1.978845	-1.562747	0.151444
C	2.421918	0.441469	-0.119092
C	1.800963	-0.921564	-0.012008
C	3.801307	0.621513	-0.268910
C	-2.007037	-0.450581	0.995632
C	-3.954769	0.319850	-0.126770
C	-2.998825	0.501050	0.860017
C	1.605674	1.557938	0.014919
C	4.335020	1.903136	-0.262092
C	-3.868853	-0.809355	-0.925861
C	4.726135	-0.546219	-0.465185
C	2.144646	2.836137	0.028964
C	3.511009	3.007825	-0.103159
C	-5.060356	1.313892	-0.276583
H	-1.391656	-3.588327	0.046420
H	-0.415266	-2.649197	1.160820
H	0.824777	-3.247547	-0.888644
H	-0.393274	-2.480613	-1.890171
H	0.590645	-0.472762	-1.578935
H	-3.017984	1.361557	1.516451
H	0.537047	1.433906	0.129842
H	5.397497	2.059694	-0.385577
H	-4.591546	-1.005189	-1.708342
H	1.493940	3.692295	0.146194
H	3.942754	3.999410	-0.093530

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	C17	1.726758
F2	C23	1.338668
F3	C23	1.336348
F4	C23	1.339023
F5	C26	1.338000
F6	C26	1.334110
F7	C26	1.339323
O8	C15	1.219774
N9	C15	1.340072
N9	H31	1.007059
N9	C12	1.446341
N10	C13	1.328677
N10	C22	1.321811
C11	H28	1.088168
C11	C13	1.496290
C11	H27	1.091379
C11	C12	1.529999
C12	H30	1.088844
C12	H29	1.091077
C13	C17	1.396553
C14	C16	1.399134
C14	C20	1.389502
C14	C15	1.501636
C16	C21	1.388328
C16	C23	1.502474
C17	C19	1.381172
C18	C26	1.494284
C18	C19	1.385789
C18	C22	1.386013
C19	H32	1.082472
C20	H33	1.081922
C20	C24	1.387257
C21	H34	1.081026
C21	C25	1.387297
C22	H35	1.083011
C24	H36	1.081743
C24	C25	1.383431
C25	H37	1.081544

Solvation input


CPCM Dielectric	-0.03023758Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1860.57252156	Eh
Nuclear Repulsion	2574.39644530	Eh
Electronic Energy	-4434.96896686	Eh
One Electron Energy	-7682.07917103	Eh
Two Electron Energy	3247.11020417	Eh
Potential Energy	-3715.38492563	Eh
Kinetic Energy	1854.81240407	Eh
Virial Ratio	2.00310550
Dispersion correction	-0.019942840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97458	-6.16111	-1.18653
y	-2.56944	4.33002	1.76058
z	-3.95209	2.80992	-1.14216
μ [Debye]			6.12781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57252156	Eh
Final Single Point Energy	-1860.5924644
CPCM Dielectric	-0.03023758	Eh
Nuclear Repulsion	2574.3964453	Eh
Dispersion correction	-0.019942840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License