Fluacrypyrim_CONF128_gas

Title:	Fluacrypyrim_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344801
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_CONF128_gas
F	-2.541540	-1.128739	-3.639650
F	-4.353152	-1.000678	-2.481215
F	-3.288375	0.792216	-3.022698
O	0.528982	-2.001759	0.103006
O	-2.605318	0.917433	1.708103
O	2.236277	1.397842	2.237536
O	1.324665	0.477837	-2.230587
O	0.615855	2.558442	1.225997
N	-1.031532	-0.564619	0.970617
N	-2.805174	0.205523	-0.382262
C	2.759239	-1.347579	0.630165
C	2.929913	-0.084909	0.052630
C	1.431111	-1.767550	1.189269
C	3.824474	-2.237306	0.652286
C	-1.981384	0.956742	2.999455
C	4.162938	0.245410	-0.496047
C	1.831335	0.908567	0.007076
C	5.054196	-1.895386	0.110705
C	5.221080	-0.650107	-0.470585
C	-0.576097	-1.292211	-0.024305
C	-2.537779	-0.154894	3.869790
C	-2.251494	2.338763	3.556776
C	-2.123831	0.157798	0.749081
C	-1.229119	-1.355703	-1.262466
C	-2.342926	-0.558505	-1.358968
C	1.475909	1.712669	1.186219
C	1.127603	1.151439	-1.110113
C	-3.141947	-0.475155	-2.637157
C	2.007507	2.128256	3.431385
C	0.589936	0.895173	-3.366448
H	1.526180	-2.708490	1.734022
H	1.020313	-1.027221	1.873754
H	3.688903	-3.217037	1.094752
H	-0.905752	0.819324	2.882127
H	4.293028	1.222943	-0.942122
H	5.873533	-2.601263	0.136956
H	6.173584	-0.372523	-0.902263
H	-3.618156	-0.060931	3.985306
H	-2.089103	-0.110705	4.862732
H	-2.317532	-1.137112	3.452003
H	-1.806891	2.431380	4.548159
H	-3.321137	2.528795	3.651143
H	-1.813829	3.104488	2.918031
H	-0.846803	-1.965295	-2.065589
H	0.347091	1.910697	-1.107750
H	2.727859	1.753706	4.153570
H	2.160670	3.198049	3.287172
H	0.997523	1.974600	3.814431
H	0.594317	0.070193	-4.073868
H	1.054241	1.766281	-3.833637
H	-0.445193	1.137092	-3.117159

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	1.338900
F2	C28	1.329477
F3	C28	1.332784
O4	C20	1.319419
O4	C13	1.431313
O5	C23	1.314762
O5	C15	1.434723
O6	C29	1.418138
O6	C26	1.335119
O7	C30	1.415689
O7	C27	1.322133
O8	C26	1.206900
N9	C20	1.314032
N9	C23	1.328187
N10	C23	1.321531
N10	C25	1.323392
C11	C14	1.388103
C11	C13	1.500965
C11	C12	1.398932
C12	C16	1.389427
C12	C17	1.481872
C13	H31	1.091404
C13	H32	1.088743
C14	H33	1.083526
C14	C18	1.386519
C15	H34	1.090703
C15	C22	1.514446
C15	C21	1.517496
C16	H35	1.082348
C16	C19	1.386457
C17	C26	1.470811
C17	C27	1.342511
C18	C19	1.384366
C18	H36	1.081788
C19	H37	1.081972
C20	C24	1.401254
C21	H38	1.090590
C21	H39	1.090503
C21	H40	1.089866
C22	H42	1.090483
C22	H43	1.088981
C22	H41	1.090454
C24	C25	1.373100
C24	H44	1.078320
C25	C28	1.509685
C27	H45	1.088888
C29	H47	1.090281
C29	H48	1.091055
C29	H46	1.086621
C30	H50	1.092096
C30	H49	1.086763
C30	H51	1.091862

Total SCF energy

	Value	Units
Total Energy	-1560.11215819	Eh
Nuclear Repulsion	3244.81977952	Eh
Electronic Energy	-4804.93193772	Eh
One Electron Energy	-8592.46670407	Eh
Two Electron Energy	3787.53476635	Eh
Potential Energy	-3114.18422283	Eh
Kinetic Energy	1554.07206464	Eh
Virial Ratio	2.00388662
Dispersion correction	-0.032000808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12523	-20.41812	1.70711
y	8.82490	-9.16541	-0.34051
z	33.14752	-32.43575	0.71177
μ [Debye]			4.78020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11215819	Eh
Final Single Point Energy	-1560.144159
Nuclear Repulsion	3244.81977952	Eh
Dispersion correction	-0.032000808	Eh

Report data

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