isopyrazam_syn_CONF4_gas

Title:	isopyrazam_syn_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422334
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_CONF4_gas
F	1.448286	1.931180	1.192769
F	1.468792	2.080246	-0.980438
O	1.931946	-2.512584	-0.745812
N	0.578635	-0.874674	0.075484
N	5.093664	-0.035639	-0.011533
N	4.484265	1.132642	0.104641
C	-3.266300	1.167400	0.154149
C	-1.913420	0.762265	0.781803
C	-4.000689	-0.072564	0.710425
C	-2.302632	0.671042	2.276839
C	-3.739787	0.092657	2.227254
C	-1.791666	-0.659486	0.288097
C	-3.086670	-1.172243	0.241505
C	-3.294013	1.367945	-1.358158
C	-0.695695	-1.449637	-0.030797
C	-3.328991	-2.474107	-0.140255
C	-2.374358	2.512896	-1.772800
C	-4.718198	1.632237	-1.838504
C	-0.936361	-2.768964	-0.438824
C	-2.232488	-3.256699	-0.490202
C	1.775879	-1.393815	-0.299791
C	2.959838	-0.516693	-0.125324
C	3.195661	0.869081	0.040923
C	4.229953	-1.048648	-0.158552
C	2.276836	2.031511	0.107488
C	6.532941	-0.098766	0.029686
H	-3.642821	2.084062	0.628244
H	-1.077398	1.431409	0.584744
H	-5.052662	-0.189930	0.452147
H	-2.288734	1.662225	2.733992
H	-1.612987	0.044010	2.841930
H	-3.835457	-0.852325	2.761421
H	-4.460691	0.787267	2.662464
H	-2.937285	0.453750	-1.843194
H	-4.333728	-2.875297	-0.179767
H	-1.330723	2.312700	-1.530210
H	-2.426666	2.685093	-2.848895
H	-2.658165	3.445692	-1.278675
H	-5.385942	0.799541	-1.615779
H	-5.134876	2.526411	-1.367992
H	-4.744970	1.788775	-2.917843
H	-0.116999	-3.410335	-0.715545
H	-2.384802	-4.278263	-0.813741
H	0.589340	0.027269	0.519178
H	4.542379	-2.072725	-0.278851
H	2.830373	2.968579	0.189094
H	6.847892	-1.124609	-0.139323
H	6.956783	0.535397	-0.745705
H	6.900092	0.230819	0.999542

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	1.369086
F2	C25	1.356058
O3	C21	1.214469
N4	H44	1.005226
N4	C15	1.402068
N4	C21	1.357841
N5	C26	1.441250
N5	C24	1.339328
N5	N6	1.322779
N6	C23	1.316824
C7	H27	1.098546
C7	C14	1.525798
C7	C8	1.545435
C7	C9	1.544759
C8	C12	1.509949
C8	C10	1.547559
C8	H28	1.088815
C9	H29	1.089555
C9	C11	1.547946
C9	C13	1.504862
C10	C11	1.549969
C10	H30	1.091616
C10	H31	1.090003
C11	H33	1.091601
C11	H32	1.089715
C12	C15	1.388231
C12	C13	1.393602
C13	C16	1.378155
C14	C18	1.526069
C14	C17	1.525977
C14	H34	1.094654
C15	C19	1.401795
C16	H35	1.082595
C16	C20	1.391845
C17	H37	1.091040
C17	H38	1.093076
C17	H36	1.090001
C18	H40	1.092954
C18	H41	1.090960
C18	H39	1.090354
C19	H42	1.076701
C19	C20	1.385810
C20	H43	1.082345
C21	C22	1.483759
C22	C24	1.377415
C22	C23	1.415493
C23	C25	1.483211
C24	H45	1.077412
C25	H46	1.091402
C26	H47	1.086330
C26	H48	1.087675
C26	H49	1.088139

Total SCF energy

	Value	Units
Total Energy	-1215.28081130	Eh
Nuclear Repulsion	2439.58410850	Eh
Electronic Energy	-3654.86491981	Eh
One Electron Energy	-6507.26647675	Eh
Two Electron Energy	2852.40155694	Eh
Potential Energy	-2425.48825979	Eh
Kinetic Energy	1210.20744849	Eh
Virial Ratio	2.00419214
Dispersion correction	-0.025805522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.00668	27.35605	1.34937
y	4.53546	-3.93623	0.59922
z	-1.71751	2.23024	0.51273
μ [Debye]			3.97265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.2808113	Eh
Final Single Point Energy	-1215.30661682
Nuclear Repulsion	2439.5841085	Eh
Dispersion correction	-0.025805522	Eh

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