Fluacrypyrim_CONF85_octanol

Title:	Fluacrypyrim_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344721
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_CONF85_octanol
F	-4.613893	-1.283861	-0.998431
F	-3.267002	-2.888609	-0.503967
F	-3.946780	-1.542020	1.030646
O	0.859333	-0.470138	-1.819811
O	-1.766386	2.671479	0.041002
O	0.658946	-0.935435	1.636423
O	4.424283	-1.611920	-0.992771
O	1.257016	-3.043384	1.207920
N	-0.489195	1.138304	-0.926121
N	-2.625929	0.561515	-0.112880
C	2.455989	1.041520	-0.694569
C	2.779846	0.227923	0.395173
C	1.900055	0.494549	-1.981685
C	2.686132	2.411871	-0.613493
C	-2.934491	3.098493	0.777168
C	3.309640	0.815333	1.543262
C	2.575748	-1.240881	0.374034
C	3.230159	2.982866	0.524668
C	3.537908	2.180060	1.613568
C	-0.287513	-0.105962	-1.281114
C	-4.067133	3.421644	-0.175062
C	-2.498256	4.296607	1.591542
C	-1.650623	1.414449	-0.338356
C	-1.254021	-1.114330	-1.107677
C	-2.405648	-0.689775	-0.510803
C	1.457666	-1.852433	1.099667
C	3.390391	-2.066408	-0.302996
C	-3.561806	-1.615699	-0.244393
C	-0.460442	-1.396802	2.387471
C	5.172651	-2.581036	-1.720062
H	1.549979	1.312817	-2.614564
H	2.669614	-0.040760	-2.538704
H	2.423819	3.042782	-1.454529
H	-3.235861	2.293644	1.450921
H	3.553799	0.187300	2.391372
H	3.398853	4.051227	0.565530
H	3.952904	2.613901	2.514075
H	-3.787705	4.221077	-0.863465
H	-4.935639	3.757750	0.392491
H	-4.373408	2.553235	-0.757940
H	-2.190103	5.128076	0.955249
H	-1.672952	4.045616	2.258810
H	-3.329385	4.638403	2.208518
H	-1.068852	-2.132707	-1.415133
H	3.222794	-3.141063	-0.305081
H	-1.013054	-0.508825	2.680508
H	-1.107185	-2.048133	1.801676
H	-0.142152	-1.928311	3.284934
H	5.582727	-3.344593	-1.056637
H	5.992040	-2.051643	-2.199650
H	4.559933	-3.057702	-2.487196

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	1.336255
F2	C28	1.332137
F3	C28	1.333926
O4	C13	1.428260
O4	C20	1.318360
O5	C15	1.445251
O5	C23	1.318119
O6	C26	1.329265
O6	C29	1.424767
O7	C30	1.424146
O7	C27	1.323360
O8	C26	1.212577
N9	C23	1.330654
N9	C20	1.309539
N10	C25	1.331388
N10	C23	1.315126
C11	C14	1.391906
C11	C12	1.397985
C11	C13	1.504961
C12	C16	1.394217
C12	C17	1.483067
C13	H32	1.090434
C13	H31	1.092086
C14	C18	1.384706
C14	H33	1.083604
C15	C22	1.512939
C15	H34	1.092039
C15	C21	1.514611
C16	C19	1.385471
C16	H35	1.083203
C17	C26	1.466508
C17	C27	1.342947
C18	C19	1.387411
C18	H36	1.082369
C19	H37	1.082290
C20	C24	1.407489
C21	H38	1.091362
C21	H39	1.090590
C21	H40	1.089810
C22	H41	1.091406
C22	H42	1.090582
C22	H43	1.090073
C24	H44	1.079772
C24	C25	1.364826
C25	C28	1.504995
C27	H45	1.087647
C29	H48	1.090527
C29	H47	1.088882
C29	H46	1.086165
C30	H50	1.087042
C30	H49	1.091473
C30	H51	1.091388

Solvation input


CPCM Dielectric	-0.03588915Eh
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	-1560.13755812	Eh
Nuclear Repulsion	3206.60702038	Eh
Electronic Energy	-4766.74457850	Eh
One Electron Energy	-8517.96840972	Eh
Two Electron Energy	3751.22383122	Eh
Potential Energy	-3114.16446228	Eh
Kinetic Energy	1554.02690417	Eh
Virial Ratio	2.00393214
Dispersion correction	-0.029295410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.87425	-19.29783	1.57642
y	23.73293	-23.12999	0.60294
z	5.00407	-5.71080	-0.70674
μ [Debye]			4.65094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13755812	Eh
Final Single Point Energy	-1560.16685353
CPCM Dielectric	-0.03588915	Eh
Nuclear Repulsion	3206.60702038	Eh
Dispersion correction	-0.029295410	Eh

Report data

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