isopyrazam_syn_CONF21_octanol

Title:	isopyrazam_syn_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422326
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_CONF21_octanol
F	2.260461	1.104455	-2.534297
F	2.877270	-0.981482	-2.544320
O	0.903373	-0.746850	1.724854
N	0.535616	-0.680355	-0.500520
N	4.653684	0.719319	1.018186
N	4.682573	0.750153	-0.305391
C	-3.292220	1.076576	0.878635
C	-1.886319	0.521964	1.213251
C	-3.978282	-0.301598	1.029757
C	-2.152503	-0.093653	2.609288
C	-3.589694	-0.655357	2.484166
C	-1.807695	-0.628620	0.245179
C	-3.106826	-1.141470	0.135803
C	-3.456434	1.794598	-0.458261
C	-0.780479	-1.190911	-0.491104
C	-3.398449	-2.208390	-0.687411
C	-2.589823	3.049160	-0.507184
C	-4.918328	2.152914	-0.704638
C	-1.074005	-2.266071	-1.338302
C	-2.361288	-2.765124	-1.436343
C	1.305695	-0.508048	0.596544
C	2.675858	0.008331	0.403789
C	3.500569	0.328722	-0.702920
C	3.482564	0.286616	1.489711
C	3.275320	0.270188	-2.167095
C	5.789236	1.175147	1.788739
H	-3.626582	1.757645	1.672232
H	-1.059369	1.228275	1.189821
H	-5.047157	-0.357457	0.827535
H	-2.096816	0.683363	3.374088
H	-1.417230	-0.853577	2.864397
H	-3.645559	-1.727982	2.674068
H	-4.271829	-0.168563	3.183909
H	-3.132145	1.130523	-1.266954
H	-4.406896	-2.594504	-0.773255
H	-1.525956	2.819274	-0.429109
H	-2.732365	3.589346	-1.445502
H	-2.838805	3.736100	0.306304
H	-5.554388	1.268797	-0.772332
H	-5.314359	2.783002	0.096495
H	-5.035528	2.703725	-1.640264
H	-0.280880	-2.708269	-1.929723
H	-2.559724	-3.592163	-2.106046
H	0.956480	-0.610678	-1.410269
H	3.287477	0.202826	2.546278
H	4.171510	0.535725	-2.727385
H	6.660912	1.195718	1.143070
H	5.609544	2.174162	2.181109
H	5.973842	0.492462	2.613296

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	1.364103
F2	C25	1.366536
O3	C21	1.221463
N4	C15	1.411688
N4	H44	1.004801
N4	C21	1.351392
N5	C24	1.334575
N5	C26	1.446032
N5	N6	1.324251
N6	C23	1.316346
C7	C14	1.526372
C7	H27	1.097929
C7	C9	1.546894
C7	C8	1.547941
C8	C12	1.505719
C8	C10	1.548792
C8	H28	1.087782
C9	C11	1.546432
C9	C13	1.504651
C9	H29	1.089269
C10	H30	1.091684
C10	C11	1.548123
C10	H31	1.087746
C11	H33	1.091749
C11	H32	1.090737
C12	C15	1.383277
C12	C13	1.400971
C13	C16	1.378783
C14	C17	1.525560
C14	C18	1.525197
C14	H34	1.095511
C15	C19	1.399954
C16	H35	1.083244
C16	C20	1.395190
C17	H38	1.093454
C17	H37	1.092044
C17	H36	1.091218
C18	H41	1.092028
C18	H39	1.091246
C18	H40	1.093465
C19	H42	1.083681
C19	C20	1.384111
C20	H43	1.082531
C21	C22	1.476871
C22	C24	1.381102
C22	C23	1.416899
C23	C25	1.482556
C24	H45	1.077689
C25	H46	1.089767
C26	H47	1.084957
C26	H49	1.086293
C26	H48	1.088244

Solvation input


CPCM Dielectric	-0.02630974Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.30214661	Eh
Nuclear Repulsion	2423.61139105	Eh
Electronic Energy	-3638.91353766	Eh
One Electron Energy	-6476.64563848	Eh
Two Electron Energy	2837.73210082	Eh
Potential Energy	-2425.48064086	Eh
Kinetic Energy	1210.17849425	Eh
Virial Ratio	2.00423380
Dispersion correction	-0.025555209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94601	32.34909	1.40308
y	12.60626	-11.69978	0.90647
z	14.44185	-13.99083	0.45102
μ [Debye]			4.39793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30214661	Eh
Final Single Point Energy	-1215.32770182
CPCM Dielectric	-0.02630974	Eh
Nuclear Repulsion	2423.61139105	Eh
Dispersion correction	-0.025555209	Eh

Report data

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