Fluacrypyrim_CONF46_octanol

Title:	Fluacrypyrim_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF46_octanol
F	-4.809311	-0.483191	-0.091895
F	-3.956241	-2.458214	-0.038321
F	-3.682008	-1.122021	1.623386
O	0.793125	-1.605514	-1.298927
O	-1.310693	2.431361	-1.247319
O	1.090605	-2.902131	1.833066
O	0.058333	0.976303	1.778524
O	3.055030	-2.501464	0.849663
N	-0.256198	0.413774	-1.375883
N	-2.454826	0.653786	-0.558021
C	2.564821	0.117728	-0.951585
C	2.418897	0.236924	0.435457
C	1.980329	-0.989511	-1.792674
C	3.328966	1.059696	-1.635975
C	-0.068849	3.097486	-1.580018
C	3.036721	1.305537	1.086320
C	1.591950	-0.693326	1.237596
C	3.946624	2.109278	-0.975986
C	3.797214	2.235242	0.397002
C	-0.280982	-0.866565	-1.091097
C	-0.211501	4.517333	-1.076267
C	0.191834	3.035747	-3.070778
C	-1.328204	1.126086	-1.063951
C	-1.410793	-1.494652	-0.553313
C	-2.471134	-0.652585	-0.328329
C	1.995675	-2.099375	1.280663
C	0.487128	-0.272092	1.882790
C	-3.744125	-1.181575	0.286709
C	1.415725	-4.285841	1.935627
C	-1.023915	1.357320	2.621641
H	1.801827	-0.618453	-2.804630
H	2.689020	-1.814582	-1.872691
H	3.432199	0.974873	-2.711872
H	0.744874	2.604724	-1.042023
H	2.927132	1.398960	2.159806
H	4.533981	2.827222	-1.533894
H	4.268427	3.051273	0.929419
H	-0.395731	4.544178	-0.001485
H	-1.020950	5.047259	-1.581417
H	0.713592	5.062499	-1.265414
H	0.285247	2.011570	-3.429813
H	1.128545	3.547767	-3.295305
H	-0.601965	3.530294	-3.633681
H	-1.422265	-2.552268	-0.334470
H	-0.106423	-0.942024	2.499309
H	1.566280	-4.736419	0.953997
H	2.303182	-4.449967	2.547804
H	0.561637	-4.758013	2.414311
H	-0.686790	1.478200	3.653125
H	-1.833224	0.626399	2.590816
H	-1.392560	2.311761	2.253421

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	C28	1.328797
F2	C28	1.334333
F3	C28	1.339444
O4	C13	1.425728
O4	C20	1.320206
O5	C15	1.447960
O5	C23	1.318208
O6	C29	1.425088
O6	C26	1.329932
O7	C27	1.324095
O7	C30	1.423826
O8	C26	1.212299
N9	C20	1.311863
N9	C23	1.324344
N10	C25	1.326510
N10	C23	1.322237
C11	C12	1.399781
C11	C14	1.392699
C11	C13	1.508324
C12	C16	1.395444
C12	C17	1.480754
C13	H32	1.090591
C13	H31	1.092521
C14	C18	1.385175
C14	H33	1.084162
C15	C21	1.513301
C15	C22	1.514639
C15	H34	1.092885
C16	C19	1.384868
C16	H35	1.083102
C17	C27	1.346976
C17	C26	1.463497
C18	C19	1.386826
C18	H36	1.082448
C19	H37	1.082320
C20	C24	1.400064
C21	H38	1.090788
C21	H39	1.091424
C21	H40	1.090312
C22	H41	1.089298
C22	H43	1.091583
C22	H42	1.090873
C24	C25	1.372595
C24	H44	1.080081
C25	C28	1.509506
C27	H45	1.086834
C29	H47	1.090540
C29	H48	1.086992
C29	H46	1.090543
C30	H49	1.091890
C30	H51	1.087402
C30	H50	1.090952

Solvation input


CPCM Dielectric	-0.03453796Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1560.13374182	Eh
Nuclear Repulsion	3313.70859087	Eh
Electronic Energy	-4873.84233268	Eh
One Electron Energy	-8731.17446478	Eh
Two Electron Energy	3857.33213209	Eh
Potential Energy	-3114.13527133	Eh
Kinetic Energy	1554.00152951	Eh
Virial Ratio	2.00394608
Dispersion correction	-0.033899233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.90513	-29.36410	0.54103
y	22.01922	-21.56663	0.45259
z	-4.36975	4.76146	0.39171
μ [Debye]			2.05083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13374182	Eh
Final Single Point Energy	-1560.16764105
CPCM Dielectric	-0.03453796	Eh
Nuclear Repulsion	3313.70859087	Eh
Dispersion correction	-0.033899233	Eh

Report data

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