Fluacrypyrim_CONF13_gas

Title:	Fluacrypyrim_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344800
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_CONF13_gas
F	-4.346523	-1.489668	-0.488271
F	-2.957897	-3.115059	-0.226867
F	-4.017638	-2.321588	1.470546
O	1.029266	-0.855723	1.744630
O	-1.763632	2.399755	0.366206
O	1.406969	-1.846712	-1.665692
O	2.316065	2.533574	-0.370622
O	-0.086912	-0.250652	-2.124942
N	-0.412368	0.812497	1.119010
N	-2.576842	0.265849	0.354576
C	3.256160	-0.298002	1.036895
C	3.167644	-0.189849	-0.355680
C	2.103501	0.073852	1.925304
C	4.432496	-0.763429	1.611261
C	-2.977561	2.856254	-0.256147
C	4.261092	-0.556387	-1.130980
C	1.938200	0.315141	-1.008377
C	5.520932	-1.117031	0.829477
C	5.432389	-1.014837	-0.548642
C	-0.151356	-0.458749	1.310164
C	-2.627448	4.163505	-0.937919
C	-4.074965	3.018216	0.778390
C	-1.602568	1.112412	0.618037
C	-1.098466	-1.462852	1.054608
C	-2.300889	-1.011042	0.579290
C	0.977972	-0.587123	-1.662731
C	1.584496	1.608110	-0.972490
C	-3.423235	-1.985992	0.319943
C	0.535377	-2.813837	-2.231571
C	1.714899	3.811942	-0.259445
H	2.401481	-0.000116	2.972804
H	1.759886	1.090864	1.747023
H	4.497123	-0.855061	2.689084
H	-3.287003	2.121570	-1.003183
H	4.192529	-0.471486	-2.207726
H	6.429104	-1.475964	1.295320
H	6.273242	-1.290268	-1.171378
H	-3.499937	4.549333	-1.464534
H	-1.830300	4.031067	-1.669730
H	-2.314042	4.918008	-0.214737
H	-3.778347	3.721628	1.557710
H	-4.329162	2.066261	1.240896
H	-4.976794	3.404963	0.303120
H	-0.870342	-2.505287	1.218196
H	0.659492	1.930764	-1.444020
H	-0.418028	-2.855829	-1.703584
H	0.338699	-2.613597	-3.285399
H	1.045858	-3.768382	-2.134239
H	2.417218	4.446501	0.274766
H	0.777729	3.759529	0.297694
H	1.523915	4.249723	-1.242725

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	1.323634
F2	C28	1.338033
F3	C28	1.337844
O4	C13	1.432038
O4	C20	1.319173
O5	C23	1.321595
O5	C15	1.438519
O6	C29	1.419585
O6	C26	1.330643
O7	C30	1.417034
O7	C27	1.324357
O8	C26	1.208648
N9	C23	1.325707
N9	C20	1.311767
N10	C25	1.325555
N10	C23	1.317304
C11	C13	1.502055
C11	C12	1.399570
C11	C14	1.389347
C12	C17	1.480730
C12	C16	1.389629
C13	H31	1.091567
C13	H32	1.088195
C14	H33	1.083640
C14	C18	1.385970
C15	C21	1.515354
C15	H34	1.092510
C15	C22	1.516837
C16	C19	1.386085
C16	H35	1.082262
C17	C27	1.340956
C17	C26	1.471155
C18	C19	1.384737
C18	H36	1.081951
C19	H37	1.081987
C20	C24	1.403762
C21	H40	1.091096
C21	H39	1.090198
C21	H38	1.089690
C22	H43	1.090298
C22	H41	1.090922
C22	H42	1.088460
C24	H44	1.079570
C24	C25	1.369628
C25	C28	1.509122
C27	H45	1.087234
C29	H48	1.086840
C29	H46	1.090649
C29	H47	1.090565
C30	H50	1.091530
C30	H49	1.086876
C30	H51	1.093145

Total SCF energy

	Value	Units
Total Energy	-1560.11408141	Eh
Nuclear Repulsion	3236.50908896	Eh
Electronic Energy	-4796.62317037	Eh
One Electron Energy	-8576.49908141	Eh
Two Electron Energy	3779.87591104	Eh
Potential Energy	-3114.19792743	Eh
Kinetic Energy	1554.08384602	Eh
Virial Ratio	2.00388025
Dispersion correction	-0.030807563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.22576	-16.38034	0.84541
y	29.54243	-28.49365	1.04878
z	-4.68659	4.84800	0.16141
μ [Debye]			3.44853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11408141	Eh
Final Single Point Energy	-1560.14488898
Nuclear Repulsion	3236.50908896	Eh
Dispersion correction	-0.030807563	Eh

Report data

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