Fluacrypyrim_CONF19_water

Title:	Fluacrypyrim_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344695
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_CONF19_water
F	-3.102470	-2.706379	0.574770
F	-4.549137	-1.510183	-0.474487
F	-3.349455	-2.936607	-1.546638
O	1.048053	-0.561287	-1.913723
O	-1.830102	2.395138	-0.135895
O	2.128914	2.151910	1.104104
O	1.328199	-2.417303	0.970575
O	0.274829	1.390823	2.090282
N	-0.452356	0.954052	-1.081690
N	-2.577629	0.237627	-0.347873
C	3.233224	-0.084825	-1.017186
C	3.078003	-0.315762	0.356414
C	2.104350	0.412235	-1.873258
C	4.473837	-0.300426	-1.607448
C	-3.011348	2.777251	0.603618
C	4.171077	-0.760474	1.094699
C	1.781220	-0.136963	1.055531
C	5.559817	-0.734149	-0.859974
C	5.406777	-0.966314	0.497344
C	-0.151579	-0.269801	-1.441365
C	-4.124340	3.146376	-0.354069
C	-2.590977	3.934801	1.483391
C	-1.641849	1.149190	-0.524562
C	-1.073384	-1.325528	-1.343561
C	-2.272449	-0.983603	-0.780610
C	1.302595	1.179910	1.475007
C	1.000024	-1.193118	1.346326
C	-3.332783	-2.036497	-0.562172
C	1.726960	3.493385	1.382900
C	0.453149	-3.462503	1.392861
H	1.727381	1.368797	-1.517853
H	2.442276	0.549055	-2.900316
H	4.590912	-0.126469	-2.670297
H	-3.320102	1.939544	1.230699
H	4.051058	-0.940788	2.155727
H	6.516728	-0.894443	-1.338846
H	6.243086	-1.309218	1.092196
H	-4.407746	2.312035	-0.994848
H	-3.835511	3.986908	-0.987174
H	-5.008009	3.442549	0.211550
H	-3.436129	4.253673	2.092923
H	-2.263857	4.791216	0.891444
H	-1.783208	3.648194	2.157778
H	-0.825431	-2.326107	-1.666505
H	0.063939	-1.072174	1.886386
H	1.594724	3.662528	2.451201
H	2.530857	4.126660	1.018605
H	0.805573	3.746928	0.857495
H	0.507975	-3.601037	2.473201
H	0.785466	-4.370803	0.898074
H	-0.577503	-3.254810	1.106165

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	1.339561
F2	C28	1.328236
F3	C28	1.334035
O4	C13	1.437062
O4	C20	1.321818
O5	C23	1.318669
O5	C15	1.445072
O6	C29	1.427883
O6	C26	1.328592
O7	C30	1.427053
O7	C27	1.321937
O8	C26	1.216286
N9	C23	1.327917
N9	C20	1.310591
N10	C23	1.318276
N10	C25	1.331089
C11	C14	1.390688
C11	C13	1.501427
C11	C12	1.401500
C12	C16	1.391993
C12	C17	1.484042
C13	H32	1.089845
C13	H31	1.087855
C14	H33	1.083335
C14	C18	1.387871
C15	C21	1.513991
C15	C22	1.513484
C15	H34	1.091014
C16	H35	1.082912
C16	C19	1.387861
C17	C26	1.462599
C17	C27	1.345471
C18	C19	1.385509
C18	H36	1.081985
C19	H37	1.082056
C20	C24	1.404938
C21	H39	1.091210
C21	H40	1.090190
C21	H38	1.089514
C22	H42	1.091263
C22	H43	1.090611
C22	H41	1.089720
C24	H44	1.080246
C24	C25	1.368058
C25	C28	1.510169
C27	H45	1.087450
C29	H47	1.086277
C29	H46	1.089662
C29	H48	1.090545
C30	H49	1.090565
C30	H50	1.086397
C30	H51	1.089759

Solvation input


CPCM Dielectric	-0.04005462Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12806333	Eh
Nuclear Repulsion	3235.76965133	Eh
Electronic Energy	-4795.89771466	Eh
One Electron Energy	-8576.55954276	Eh
Two Electron Energy	3780.66182810	Eh
Potential Energy	-3114.12533013	Eh
Kinetic Energy	1553.99726680	Eh
Virial Ratio	2.00394518
Dispersion correction	-0.030973944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.40615	-15.43773	0.96842
y	25.75485	-26.05853	-0.30368
z	9.33883	-9.43876	-0.09994
μ [Debye]			2.59219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12806333	Eh
Final Single Point Energy	-1560.15903727
CPCM Dielectric	-0.04005462	Eh
Nuclear Repulsion	3235.76965133	Eh
Dispersion correction	-0.030973944	Eh

Report data

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