isopyrazam_syn_CONF47_octanol

Title:	isopyrazam_syn_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422319
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_CONF47_octanol
F	5.052811	-1.550907	1.384309
F	5.748579	-1.292705	-0.664647
O	1.668711	-2.024449	-0.577117
N	0.169780	-0.433016	0.059322
N	3.596049	2.002864	0.016017
N	4.519372	1.055840	0.078269
C	-3.795100	1.350749	0.035879
C	-2.412935	1.070200	0.671829
C	-4.444571	0.099457	0.669678
C	-2.788344	1.044640	2.173037
C	-4.183122	0.370458	2.171480
C	-2.204265	-0.367304	0.263037
C	-3.464005	-0.964908	0.256297
C	-3.859005	1.466916	-1.484573
C	-1.058668	-1.102482	-0.012429
C	-3.620403	-2.302297	-0.046626
C	-3.011570	2.634878	-1.978260
C	-5.303810	1.630844	-1.946220
C	-1.212442	-2.456602	-0.343415
C	-2.475194	-3.031131	-0.358817
C	1.416610	-0.881696	-0.229232
C	2.477220	0.130366	-0.093115
C	3.867999	-0.085581	0.005974
C	2.359427	1.507937	-0.086433
C	4.625924	-1.364080	0.100416
C	3.971295	3.399480	0.045212
H	-4.225545	2.264801	0.464906
H	-1.617075	1.775839	0.430013
H	-5.487720	-0.101325	0.430004
H	-2.841004	2.062571	2.563351
H	-2.053396	0.505755	2.771791
H	-4.215794	-0.543466	2.765210
H	-4.946379	1.041457	2.569346
H	-3.464023	0.549065	-1.933275
H	-4.595518	-2.773253	-0.054133
H	-1.953436	2.505205	-1.745087
H	-3.088369	2.744788	-3.061784
H	-3.335559	3.578148	-1.530311
H	-5.924004	0.776143	-1.671557
H	-5.760602	2.523123	-1.509796
H	-5.360993	1.732686	-3.031716
H	-0.358491	-3.066554	-0.586709
H	-2.561195	-4.077927	-0.621670
H	0.108600	0.501998	0.428869
H	1.504197	2.159852	-0.174586
H	4.051415	-2.235730	-0.201450
H	5.052457	3.460720	0.113395
H	3.641319	3.899373	-0.862852
H	3.530183	3.892772	0.908724

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	1.365840
F2	C25	1.360430
O3	C21	1.220845
N4	H44	1.007253
N4	C15	1.400863
N4	C21	1.356157
N5	C26	1.446443
N5	C24	1.335920
N5	N6	1.324105
N6	C23	1.316190
C7	C8	1.547101
C7	H27	1.097651
C7	C14	1.526222
C7	C9	1.545718
C8	C12	1.508997
C8	C10	1.547647
C8	H28	1.090777
C9	C13	1.505080
C9	C11	1.548291
C9	H29	1.088998
C10	H30	1.091468
C10	C11	1.549171
C10	H31	1.090437
C11	H32	1.090339
C11	H33	1.091374
C12	C15	1.388798
C12	C13	1.394317
C13	C16	1.380157
C14	C18	1.525599
C14	C17	1.525126
C14	H34	1.095351
C15	C19	1.402440
C16	H35	1.082915
C16	C20	1.392898
C17	H38	1.093337
C17	H37	1.091789
C17	H36	1.091253
C18	H40	1.093292
C18	H41	1.091762
C18	H39	1.091144
C19	H42	1.077249
C19	C20	1.387394
C20	H43	1.082714
C21	C22	1.472308
C22	C23	1.410928
C22	C24	1.382614
C23	C25	1.489271
C24	H45	1.078973
C25	H46	1.086719
C26	H49	1.087920
C26	H47	1.085039
C26	H48	1.087822

Solvation input


CPCM Dielectric	-0.03429273Eh
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	-1215.30114089	Eh
Nuclear Repulsion	2354.83322673	Eh
Electronic Energy	-3570.13436762	Eh
One Electron Energy	-6337.35277500	Eh
Two Electron Energy	2767.21840738	Eh
Potential Energy	-2425.47982835	Eh
Kinetic Energy	1210.17868747	Eh
Virial Ratio	2.00423281
Dispersion correction	-0.024144803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.23680	48.63018	-2.60661
y	24.38722	-20.74012	3.64711
z	-4.03815	4.43676	0.39861
μ [Debye]			11.43942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30114089	Eh
Final Single Point Energy	-1215.32528569
CPCM Dielectric	-0.03429273	Eh
Nuclear Repulsion	2354.83322673	Eh
Dispersion correction	-0.024144803	Eh

Report data

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