isopyrazam_syn_CONF10_gas

Title:	isopyrazam_syn_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422340
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF10_gas
F	1.621417	1.959127	-1.588813
F	2.370099	0.261116	-2.732977
O	0.993470	-1.093168	1.697255
N	0.587762	-0.898831	-0.526541
N	4.771362	0.333117	0.856558
N	4.534372	0.938913	-0.296845
C	-3.128925	0.998397	0.855093
C	-1.750671	0.378817	1.182518
C	-3.878121	-0.345491	1.022081
C	-2.027583	-0.223011	2.581303
C	-3.491277	-0.716769	2.472357
C	-1.737486	-0.772991	0.216233
C	-3.056347	-1.226515	0.119630
C	-3.277203	1.700407	-0.492300
C	-0.740274	-1.371433	-0.528623
C	-3.398545	-2.276484	-0.704329
C	-2.255655	2.823531	-0.644204
C	-4.694354	2.241458	-0.658936
C	-1.084689	-2.428983	-1.375293
C	-2.392540	-2.872366	-1.463334
C	1.351570	-0.761576	0.586745
C	2.697552	-0.178147	0.383473
C	3.289252	0.642164	-0.605188
C	3.702706	-0.337838	1.309038
C	2.738432	1.238150	-1.847506
C	6.060731	0.458852	1.491791
H	-3.420902	1.704425	1.644272
H	-0.890593	1.044002	1.150739
H	-4.950769	-0.348052	0.829367
H	-1.927234	0.551376	3.343940
H	-1.320799	-1.012706	2.822488
H	-3.592892	-1.785726	2.659828
H	-4.142143	-0.199793	3.180251
H	-3.097095	0.974144	-1.291656
H	-4.422923	-2.618556	-0.782924
H	-2.415642	3.373900	-1.572837
H	-2.329302	3.540608	0.177408
H	-1.233134	2.445789	-0.666128
H	-4.814898	2.736107	-1.623938
H	-5.444155	1.451315	-0.603987
H	-4.929374	2.975011	0.116218
H	-0.314551	-2.904562	-1.970526
H	-2.631882	-3.687593	-2.133471
H	1.027624	-0.795106	-1.425498
H	3.702323	-0.881442	2.239657
H	3.475054	1.877358	-2.337686
H	6.697804	1.050392	0.842562
H	5.969741	0.960398	2.453938
H	6.514182	-0.519572	1.640226

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	C25	1.354420
F2	C25	1.369059
O3	C21	1.213022
N4	C21	1.357073
N4	H44	1.006162
N4	C15	1.409623
N5	N6	1.324195
N5	C26	1.442845
N5	C24	1.340502
N6	C23	1.316609
C7	C14	1.526523
C7	H27	1.098421
C7	C9	1.547648
C7	C8	1.546179
C8	C12	1.503510
C8	C10	1.547733
C8	H28	1.087757
C9	C11	1.546220
C9	C13	1.505302
C9	H29	1.089825
C10	H30	1.091495
C10	C11	1.548569
C10	H31	1.086891
C11	H33	1.091790
C11	H32	1.090018
C12	C15	1.381078
C12	C13	1.398002
C13	C16	1.377840
C14	H34	1.094928
C14	C18	1.526047
C14	C17	1.525792
C15	C19	1.397814
C16	H35	1.082839
C16	C20	1.393991
C17	H36	1.091266
C17	H37	1.093009
C17	H38	1.090284
C18	H40	1.090664
C18	H39	1.091072
C18	H41	1.092794
C19	H42	1.083324
C19	C20	1.383768
C20	H43	1.082111
C21	C22	1.481005
C22	C24	1.375684
C22	C23	1.414380
C23	C25	1.483899
C24	H45	1.077756
C25	H46	1.091547
C26	H48	1.088832
C26	H47	1.085025
C26	H49	1.088561

Total SCF energy

	Value	Units
Total Energy	-1215.27898249	Eh
Nuclear Repulsion	2448.49911383	Eh
Electronic Energy	-3663.77809632	Eh
One Electron Energy	-6525.60466772	Eh
Two Electron Energy	2861.82657140	Eh
Potential Energy	-2425.50074087	Eh
Kinetic Energy	1210.22175838	Eh
Virial Ratio	2.00417876
Dispersion correction	-0.026163311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.63658	28.11020	1.47362
y	7.05199	-6.87780	0.17419
z	12.12259	-11.88017	0.24242
μ [Debye]			3.82172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.27898249	Eh
Final Single Point Energy	-1215.3051458
Nuclear Repulsion	2448.49911383	Eh
Dispersion correction	-0.026163311	Eh

Report data

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