Fluacrypyrim_CONF161_gas

Title:	Fluacrypyrim_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344796
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_CONF161_gas
F	-4.798641	-2.072944	0.827540
F	-5.126933	-1.694545	-1.266063
F	-4.107959	-3.486702	-0.642086
O	0.463414	-1.742960	-1.337500
O	-1.887886	1.789622	0.183790
O	4.407950	0.526955	-1.632158
O	1.599535	2.104596	1.718439
O	3.890755	2.702274	-1.635474
N	-0.708925	0.042866	-0.525463
N	-3.017478	-0.172177	-0.084438
C	2.363224	-1.149823	0.046761
C	3.026186	-0.082351	0.655325
C	1.668682	-0.977147	-1.275646
C	2.387804	-2.403396	0.650036
C	-3.114489	2.420823	0.590188
C	3.690369	-0.296426	1.860252
C	3.023086	1.276571	0.068008
C	3.051561	-2.603668	1.848255
C	3.705824	-1.544524	2.457752
C	-0.662982	-1.211134	-0.900164
C	-2.937123	3.901302	0.319982
C	-3.402831	2.126598	2.050070
C	-1.893447	0.509582	-0.143539
C	-1.794700	-2.048735	-0.886563
C	-2.944506	-1.446347	-0.457995
C	3.800590	1.608654	-1.135348
C	2.314361	2.274569	0.619276
C	-4.257222	-2.185925	-0.382752
C	5.189177	0.712428	-2.801128
C	0.764942	3.178515	2.101427
H	1.459478	0.071899	-1.481741
H	2.285317	-1.373559	-2.083008
H	1.878210	-3.235498	0.180949
H	-3.931107	2.033416	-0.023536
H	4.203185	0.533089	2.329717
H	3.059354	-3.585276	2.303433
H	4.227356	-1.689823	3.394601
H	-2.148270	4.332827	0.938269
H	-3.861898	4.429649	0.550613
H	-2.695555	4.090325	-0.725525
H	-4.315813	2.637815	2.356710
H	-2.591650	2.478999	2.689409
H	-3.547613	1.061660	2.223072
H	-1.733755	-3.081376	-1.192195
H	2.321033	3.264596	0.167074
H	4.587326	1.067465	-3.638720
H	6.002358	1.419898	-2.635755
H	5.603727	-0.263236	-3.041286
H	-0.032016	3.334249	1.373848
H	1.331169	4.105766	2.225382
H	0.322367	2.908320	3.057096

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	1.330679
F2	C28	1.333450
F3	C28	1.334749
O4	C20	1.320178
O4	C13	1.429324
O5	C15	1.438099
O5	C23	1.321241
O6	C26	1.336330
O6	C29	1.418170
O7	C30	1.412985
O7	C27	1.322129
O8	C26	1.205927
N9	C23	1.329204
N9	C20	1.309591
N10	C23	1.315954
N10	C25	1.329804
C11	C12	1.396197
C11	C14	1.391399
C11	C13	1.503651
C12	C16	1.392414
C12	C17	1.480412
C13	H31	1.089375
C13	H32	1.090511
C14	H33	1.082646
C14	C18	1.384345
C15	C21	1.515351
C15	H34	1.092523
C15	C22	1.516893
C16	C19	1.383833
C16	H35	1.082346
C17	C27	1.342456
C17	C26	1.470666
C18	H36	1.082036
C18	C19	1.386121
C19	H37	1.082032
C20	C24	1.408029
C21	H38	1.091229
C21	H40	1.089573
C21	H39	1.089748
C22	H43	1.088570
C22	H42	1.091309
C22	H41	1.090370
C24	H44	1.078644
C24	C25	1.366966
C25	C28	1.508596
C27	H45	1.088432
C29	H46	1.090796
C29	H47	1.090470
C29	H48	1.086944
C30	H50	1.093514
C30	H49	1.090306
C30	H51	1.087282

Total SCF energy

	Value	Units
Total Energy	-1560.11606619	Eh
Nuclear Repulsion	3092.64070797	Eh
Electronic Energy	-4652.75677416	Eh
One Electron Energy	-8288.30364860	Eh
Two Electron Energy	3635.54687444	Eh
Potential Energy	-3114.18096632	Eh
Kinetic Energy	1554.06490013	Eh
Virial Ratio	2.00389377
Dispersion correction	-0.026688931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87476	-24.56267	0.31209
y	29.98639	-29.47824	0.50815
z	9.36416	-8.91960	0.44456
μ [Debye]			1.89061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11606619	Eh
Final Single Point Energy	-1560.14275512
Nuclear Repulsion	3092.64070797	Eh
Dispersion correction	-0.026688931	Eh

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