isopyrazam_syn_CONF11_water

Title:	isopyrazam_syn_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422310
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_CONF11_water
F	1.719152	1.834273	-1.808283
F	2.413926	-0.010121	-2.738377
O	0.953023	-0.920275	1.741748
N	0.591860	-0.863451	-0.492167
N	4.767345	0.399991	0.871179
N	4.570258	0.883278	-0.347417
C	-3.177517	0.988042	0.879261
C	-1.801628	0.375735	1.226574
C	-3.919540	-0.364076	0.997021
C	-2.114387	-0.254601	2.606517
C	-3.570771	-0.756182	2.450533
C	-1.750115	-0.758972	0.239215
C	-3.064839	-1.222958	0.104715
C	-3.299304	1.723710	-0.452233
C	-0.734325	-1.340118	-0.498523
C	-3.383156	-2.266044	-0.739217
C	-2.280085	2.854089	-0.550752
C	-4.713940	2.266221	-0.628756
C	-1.054530	-2.388660	-1.369022
C	-2.356431	-2.844101	-1.486719
C	1.343473	-0.660165	0.611972
C	2.695499	-0.115892	0.399189
C	3.326327	0.581274	-0.657521
C	3.678613	-0.196707	1.364018
C	2.818701	1.050538	-1.968784
C	6.042800	0.555527	1.537607
H	-3.494189	1.672744	1.676637
H	-0.951669	1.054021	1.231828
H	-4.985157	-0.373886	0.771876
H	-2.040966	0.505576	3.385864
H	-1.414424	-1.048151	2.858284
H	-3.672857	-1.828121	2.621635
H	-4.242564	-0.251822	3.146815
H	-3.101605	1.022853	-1.270323
H	-4.403059	-2.614660	-0.843468
H	-1.254106	2.481934	-0.561952
H	-2.422935	3.431031	-1.466344
H	-2.371652	3.546452	0.290222
H	-5.463353	1.473367	-0.606660
H	-4.963628	2.977443	0.162787
H	-4.820536	2.786802	-1.582105
H	-0.271405	-2.842253	-1.964606
H	-2.574642	-3.651636	-2.173267
H	1.055816	-0.858561	-1.386652
H	3.665977	-0.642495	2.345294
H	3.575620	1.601988	-2.524821
H	5.926387	1.149518	2.440731
H	6.453063	-0.416961	1.797579
H	6.725910	1.061780	0.864322

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	1.359783
F2	C25	1.371537
O3	C21	1.223316
N4	C21	1.351063
N4	H44	1.007662
N4	C15	1.409262
N5	N6	1.325664
N5	C26	1.447447
N5	C24	1.335768
N6	C23	1.317093
C7	C14	1.526079
C7	H27	1.097682
C7	C9	1.546832
C7	C8	1.545515
C8	C12	1.505022
C8	C10	1.548995
C8	H28	1.087442
C9	C11	1.545343
C9	C13	1.504793
C9	H29	1.089186
C10	H30	1.091165
C10	C11	1.548215
C10	H31	1.087684
C11	H33	1.091097
C11	H32	1.090298
C12	C15	1.383408
C12	C13	1.400669
C13	C16	1.378976
C14	C17	1.525211
C14	C18	1.525344
C14	H34	1.095243
C15	C19	1.399907
C16	H35	1.082868
C16	C20	1.395376
C17	H38	1.093155
C17	H37	1.091594
C17	H36	1.091448
C18	H41	1.091440
C18	H39	1.091204
C18	H40	1.093033
C19	H42	1.083398
C19	C20	1.384278
C20	H43	1.082163
C21	C22	1.472917
C22	C24	1.379833
C22	C23	1.414433
C23	C25	1.482330
C24	H45	1.077863
C25	H46	1.089128
C26	H47	1.087203
C26	H49	1.084548
C26	H48	1.087030

Solvation input


CPCM Dielectric	-0.03191563Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.29200124	Eh
Nuclear Repulsion	2443.72734587	Eh
Electronic Energy	-3659.01934711	Eh
One Electron Energy	-6517.19226440	Eh
Two Electron Energy	2858.17291730	Eh
Potential Energy	-2425.48524718	Eh
Kinetic Energy	1210.19324594	Eh
Virial Ratio	2.00421317
Dispersion correction	-0.025957380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.23792	29.00061	1.76269
y	7.74761	-7.41783	0.32978
z	12.88017	-12.69630	0.18387
μ [Debye]			4.58204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29200124	Eh
Final Single Point Energy	-1215.31795862
CPCM Dielectric	-0.03191563	Eh
Nuclear Repulsion	2443.72734587	Eh
Dispersion correction	-0.025957380	Eh

Report data

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