Fluacrypyrim_CONF83_gas

Title:	Fluacrypyrim_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344772
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_CONF83_gas
F	-3.460725	-0.397292	-2.069001
F	-3.547536	-2.208257	-0.906603
F	-4.675193	-0.478256	-0.296276
O	0.585836	-1.371869	1.689619
O	-1.204866	2.700975	1.064562
O	2.893201	-2.895652	0.310267
O	0.750078	0.563024	-1.955564
O	1.162714	-3.398869	-1.010825
N	-0.330186	0.689309	1.394121
N	-2.315111	0.933774	0.142532
C	2.595979	0.041629	1.351424
C	2.694066	-0.168367	-0.027242
C	1.717134	-0.753236	2.283738
C	3.398205	1.008585	1.948764
C	-2.172794	3.599253	0.501033
C	3.599405	0.601056	-0.757316
C	1.846260	-1.129147	-0.768467
C	4.299163	1.757740	1.214005
C	4.401322	1.551231	-0.152139
C	-0.374554	-0.602569	1.206445
C	-1.872031	3.846505	-0.966025
C	-2.094596	4.865299	1.329732
C	-1.306143	1.406987	0.844042
C	-1.406951	-1.240778	0.492970
C	-2.349800	-0.387712	-0.009379
C	1.903209	-2.579049	-0.525491
C	0.958844	-0.720739	-1.689294
C	-3.520711	-0.878355	-0.821789
C	3.029483	-4.268380	0.639604
C	-0.126513	0.848830	-3.028050
H	2.283009	-1.587133	2.700565
H	1.398757	-0.114242	3.110982
H	3.306006	1.186440	3.014094
H	-3.167787	3.156778	0.595614
H	3.677934	0.435592	-1.823905
H	4.910135	2.503578	1.705044
H	5.097884	2.129247	-0.744702
H	-2.565748	4.586536	-1.366131
H	-1.987975	2.937226	-1.553327
H	-0.858410	4.227393	-1.097169
H	-2.832257	5.584751	0.974989
H	-1.109797	5.327895	1.256430
H	-2.301278	4.664846	2.380668
H	-1.412319	-2.309765	0.345435
H	0.362745	-1.450922	-2.232843
H	2.133972	-4.657925	1.125449
H	3.237552	-4.876596	-0.241305
H	3.870340	-4.329400	1.325608
H	0.275903	0.495960	-3.980763
H	-0.229584	1.930030	-3.070490
H	-1.113070	0.409151	-2.872014

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	1.338117
F2	C28	1.332874
F3	C28	1.330065
O4	C13	1.419690
O4	C20	1.321979
O5	C23	1.316545
O5	C15	1.435741
O6	C29	1.418245
O6	C26	1.333722
O7	C27	1.327603
O7	C30	1.414328
O8	C26	1.206643
N9	C23	1.330466
N9	C20	1.306193
N10	C23	1.316838
N10	C25	1.330641
C11	C14	1.391181
C11	C12	1.398013
C11	C13	1.507776
C12	C16	1.394510
C12	C17	1.480300
C13	H31	1.090570
C13	H32	1.092708
C14	C18	1.383051
C14	H33	1.084002
C15	H34	1.093042
C15	C21	1.517844
C15	C22	1.515166
C16	H35	1.082200
C16	C19	1.382802
C17	C27	1.342470
C17	C26	1.471223
C18	H36	1.081980
C18	C19	1.385436
C19	H37	1.081865
C20	C24	1.407907
C21	H40	1.090735
C21	H38	1.090401
C21	H39	1.088648
C22	H42	1.090503
C22	H41	1.089769
C22	H43	1.089663
C24	C25	1.367129
C24	H44	1.079133
C25	C28	1.507240
C27	H45	1.088093
C29	H46	1.090748
C29	H48	1.086906
C29	H47	1.090514
C30	H49	1.092757
C30	H51	1.091311
C30	H50	1.086931

Total SCF energy

	Value	Units
Total Energy	-1560.11268415	Eh
Nuclear Repulsion	3262.07589996	Eh
Electronic Energy	-4822.18858410	Eh
One Electron Energy	-8627.36836212	Eh
Two Electron Energy	3805.17977802	Eh
Potential Energy	-3114.19453533	Eh
Kinetic Energy	1554.08185119	Eh
Virial Ratio	2.00388064
Dispersion correction	-0.030823298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89281	-22.22283	0.66998
y	21.96670	-21.16402	0.80268
z	2.72844	-2.61478	0.11365
μ [Debye]			2.67322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11268415	Eh
Final Single Point Energy	-1560.14350744
Nuclear Repulsion	3262.07589996	Eh
Dispersion correction	-0.030823298	Eh

Report data

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