Fluacrypyrim_CONF141_water

Title:	Fluacrypyrim_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344704
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_CONF141_water
F	-2.983722	-3.364411	-0.456330
F	-4.258798	-2.553845	1.074972
F	-4.428705	-1.850087	-0.949523
O	0.679721	-0.704452	1.677044
O	-2.403507	2.226045	-0.004469
O	1.479635	-2.038653	-1.178728
O	2.285782	2.519243	-0.901746
O	0.050156	-0.670220	-2.219397
N	-0.862237	0.810510	0.915504
N	-2.902168	0.066195	-0.006545
C	2.939874	-0.026503	1.264567
C	3.052588	-0.075937	-0.130457
C	1.641351	0.337682	1.921156
C	4.052858	-0.302259	2.050695
C	-1.585236	3.367190	0.342106
C	4.278858	-0.399802	-0.700990
C	1.892327	0.228711	-1.002981
C	5.274446	-0.618053	1.472292
C	5.386622	-0.668190	0.091596
C	-0.504478	-0.431866	1.156704
C	-1.880616	3.793749	1.764918
C	-1.914721	4.444092	-0.667780
C	-2.027298	1.003412	0.321591
C	-1.344697	-1.515634	0.872019
C	-2.538663	-1.173680	0.287444
C	1.041787	-0.835968	-1.534089
C	1.581458	1.491625	-1.344650
C	-3.560491	-2.240634	-0.023361
C	0.759643	-3.176676	-1.650095
C	1.969477	3.794534	-1.459003
H	1.766193	0.412088	3.001953
H	1.266485	1.293607	1.560368
H	3.962681	-0.266676	3.129670
H	-0.533736	3.089458	0.248099
H	4.368447	-0.434981	-1.779510
H	6.131666	-0.826498	2.098725
H	6.333774	-0.913687	-0.370639
H	-1.260593	4.652052	2.024436
H	-1.664028	3.003109	2.482908
H	-2.925171	4.087580	1.878932
H	-1.306093	5.325329	-0.466947
H	-2.962757	4.742349	-0.610231
H	-1.701264	4.117968	-1.686086
H	-1.051622	-2.532324	1.089809
H	0.736899	1.709756	-1.993890
H	1.209390	-4.035864	-1.160328
H	-0.297140	-3.129784	-1.389645
H	0.860650	-3.287010	-2.730253
H	2.299606	3.853740	-2.496590
H	2.501942	4.536886	-0.870943
H	0.898836	3.996307	-1.406806

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	1.335290
F2	C28	1.338682
F3	C28	1.328194
O4	C20	1.321887
O4	C13	1.438877
O5	C23	1.320106
O5	C15	1.446338
O6	C29	1.426770
O6	C26	1.328324
O7	C30	1.427218
O7	C27	1.322208
O8	C26	1.216738
N9	C23	1.321859
N9	C20	1.315168
N10	C25	1.325087
N10	C23	1.323422
C11	C12	1.400443
C11	C13	1.499967
C11	C14	1.390242
C12	C17	1.483346
C12	C16	1.390732
C13	H31	1.090525
C13	H32	1.088341
C14	H33	1.083321
C14	C18	1.388003
C15	C21	1.514462
C15	H34	1.091616
C15	C22	1.512663
C16	C19	1.388296
C16	H35	1.082806
C17	C27	1.344741
C17	C26	1.462544
C18	C19	1.386152
C18	H36	1.081986
C19	H37	1.082140
C20	C24	1.400559
C21	H39	1.089739
C21	H40	1.091069
C21	H38	1.090166
C22	H43	1.090352
C22	H42	1.091168
C22	H41	1.089652
C24	C25	1.372667
C24	H44	1.080270
C25	C28	1.509676
C27	H45	1.087370
C29	H46	1.086438
C29	H48	1.090467
C29	H47	1.089414
C30	H50	1.086471
C30	H49	1.090448
C30	H51	1.090738

Solvation input


CPCM Dielectric	-0.04842803Eh
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	-1560.12836759	Eh
Nuclear Repulsion	3226.35900080	Eh
Electronic Energy	-4786.48736839	Eh
One Electron Energy	-8557.12140380	Eh
Two Electron Energy	3770.63403541	Eh
Potential Energy	-3114.12041466	Eh
Kinetic Energy	1553.99204707	Eh
Virial Ratio	2.00394875
Dispersion correction	-0.031122021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.29909	-25.33247	2.96662
y	34.81184	-32.65464	2.15720
z	0.73642	0.19730	0.93372
μ [Debye]			9.62069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12836759	Eh
Final Single Point Energy	-1560.15948961
CPCM Dielectric	-0.04842803	Eh
Nuclear Repulsion	3226.3590008	Eh
Dispersion correction	-0.031122021	Eh

Report data

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