Fluacrypyrim_CONF38_gas

Title:	Fluacrypyrim_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344784
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_CONF38_gas
F	-3.748431	-0.883675	1.655651
F	-4.895402	-0.331815	-0.078109
F	-4.047818	-2.303824	0.067819
O	0.694334	-1.560812	-1.262623
O	-1.406389	2.478352	-1.487618
O	2.822221	-2.601027	0.832268
O	0.021941	0.976654	1.838280
O	0.896551	-3.026778	1.884958
N	-0.329939	0.467622	-1.426531
N	-2.531552	0.763342	-0.630209
C	2.539799	0.049661	-0.828981
C	2.383713	0.097305	0.559691
C	1.892537	-0.967541	-1.734916
C	3.399824	0.953295	-1.445729
C	-0.197523	3.107834	-1.949657
C	3.097297	1.055342	1.279496
C	1.458414	-0.786050	1.304785
C	4.112863	1.889051	-0.717549
C	3.959517	1.941299	0.658526
C	-0.371972	-0.797793	-1.084317
C	0.688201	3.460423	-0.770086
C	-0.634110	4.329005	-2.733001
C	-1.407908	1.199607	-1.173699
C	-1.505944	-1.390090	-0.519382
C	-2.558560	-0.525355	-0.329297
C	1.662232	-2.240256	1.385548
C	0.367110	-0.301709	1.919115
C	-3.833204	-1.011522	0.322801
C	3.118813	-3.988599	0.829382
C	-1.069722	1.404122	2.632414
H	1.722001	-0.516427	-2.716088
H	2.566691	-1.814126	-1.871012
H	3.510748	0.924961	-2.524164
H	0.335550	2.418827	-2.609441
H	2.975864	1.090680	2.354446
H	4.778054	2.576486	-1.223465
H	4.504970	2.668409	1.245330
H	0.178050	4.149305	-0.094180
H	1.596988	3.947985	-1.124178
H	0.992957	2.579173	-0.208405
H	-1.176697	5.033596	-2.101454
H	-1.273521	4.059468	-3.573504
H	0.242731	4.841017	-3.129432
H	-1.520339	-2.433335	-0.242762
H	-0.287873	-0.966289	2.478761
H	2.369087	-4.560460	0.281413
H	4.082392	-4.087302	0.335968
H	3.188837	-4.389114	1.841031
H	-0.777243	1.506017	3.680156
H	-1.915509	0.719061	2.559800
H	-1.376827	2.374517	2.251248

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	1.341648
F2	C28	1.323252
F3	C28	1.334586
O4	C13	1.417999
O4	C20	1.323253
O5	C23	1.316714
O5	C15	1.439126
O6	C29	1.418919
O6	C26	1.334859
O7	C27	1.326608
O7	C30	1.416018
O8	C26	1.205941
N9	C20	1.311546
N9	C23	1.327307
N10	C25	1.323638
N10	C23	1.322227
C11	C14	1.391609
C11	C12	1.398228
C11	C13	1.508100
C12	C16	1.394689
C12	C17	1.480425
C13	H31	1.093291
C13	H32	1.090739
C14	H33	1.084495
C14	C18	1.383586
C15	H34	1.092800
C15	C22	1.515089
C15	C21	1.516646
C16	C19	1.383455
C16	H35	1.082364
C17	C27	1.342733
C17	C26	1.470639
C18	H36	1.082126
C18	C19	1.385578
C19	H37	1.081918
C20	C24	1.398521
C21	H40	1.088560
C21	H39	1.090409
C21	H38	1.091632
C22	H41	1.090734
C22	H42	1.089927
C22	H43	1.090029
C24	C25	1.375463
C24	H44	1.079391
C25	C28	1.512054
C27	H45	1.088059
C29	H48	1.090298
C29	H46	1.090589
C29	H47	1.087053
C30	H49	1.092561
C30	H51	1.086861
C30	H50	1.090842

Total SCF energy

	Value	Units
Total Energy	-1560.11169657	Eh
Nuclear Repulsion	3307.56908894	Eh
Electronic Energy	-4867.68078550	Eh
One Electron Energy	-8718.07980154	Eh
Two Electron Energy	3850.39901604	Eh
Potential Energy	-3114.17574111	Eh
Kinetic Energy	1554.06404454	Eh
Virial Ratio	2.00389151
Dispersion correction	-0.034333667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.07371	-33.30096	1.77274
y	22.06081	-21.38592	0.67489
z	-5.55355	5.15200	-0.40155
μ [Debye]			4.92830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11169657	Eh
Final Single Point Energy	-1560.14603023
Nuclear Repulsion	3307.56908894	Eh
Dispersion correction	-0.034333667	Eh

Report data

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