isopyrazam_syn_CONF25_octanol

Title:	isopyrazam_syn_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422324
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_CONF25_octanol
F	2.662867	-0.527519	-2.690924
F	2.998732	-2.218817	-1.359087
O	0.877278	-0.392041	1.822212
N	0.524013	-0.473872	-0.412471
N	4.570643	1.226500	0.738969
N	4.746516	0.523147	-0.368996
C	-3.394865	1.266900	0.650408
C	-1.982856	0.802921	1.082607
C	-4.040625	-0.110287	0.936550
C	-2.269670	0.333657	2.529867
C	-3.683481	-0.288640	2.430571
C	-1.839484	-0.441581	0.249969
C	-3.115976	-1.012000	0.164342
C	-3.538598	1.820378	-0.765263
C	-0.772159	-1.037405	-0.393468
C	-3.339910	-2.175136	-0.541029
C	-2.707569	3.087787	-0.939832
C	-5.002160	2.099220	-1.091998
C	-0.996183	-2.210160	-1.123172
C	-2.260129	-2.769834	-1.196020
C	1.282556	-0.247878	0.680195
C	2.661379	0.212575	0.419988
C	3.604589	-0.097148	-0.584155
C	3.347179	1.066725	1.256468
C	3.518537	-1.021358	-1.740999
C	5.614016	2.100876	1.223645
H	-3.777204	2.020623	1.351207
H	-1.175065	1.527576	1.004418
H	-5.100780	-0.226069	0.714728
H	-2.260335	1.190431	3.206224
H	-1.516656	-0.367200	2.883538
H	-3.710372	-1.335323	2.735790
H	-4.400905	0.247385	3.054791
H	-3.171088	1.077045	-1.480977
H	-4.329658	-2.610181	-0.608957
H	-1.641045	2.904422	-0.799782
H	-2.832114	3.504013	-1.941635
H	-3.005868	3.860034	-0.225661
H	-5.107894	2.518776	-2.094515
H	-5.611241	1.194575	-1.057166
H	-5.436654	2.816371	-0.390377
H	-0.165966	-2.678739	-1.638235
H	-2.408368	-3.674242	-1.772048
H	0.922984	-0.304954	-1.322242
H	3.034174	1.566924	2.158794
H	4.489693	-1.183462	-2.209138
H	5.614524	2.102527	2.310586
H	6.572516	1.733568	0.868576
H	5.461963	3.117102	0.862562

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	1.370549
F2	C25	1.360133
O3	C21	1.220343
N4	C21	1.349214
N4	C15	1.413504
N4	H44	1.007668
N5	N6	1.324093
N5	C24	1.337983
N5	C26	1.445016
N6	C23	1.317215
C7	C14	1.526801
C7	H27	1.097907
C7	C9	1.547749
C7	C8	1.547851
C8	C12	1.504203
C8	C10	1.548235
C8	H28	1.088010
C9	C11	1.546435
C9	C13	1.504781
C9	H29	1.089284
C10	C11	1.547894
C10	H30	1.091608
C10	H31	1.087802
C11	H33	1.091637
C11	H32	1.090609
C12	C15	1.381376
C12	C13	1.400765
C13	C16	1.378615
C14	H34	1.095379
C14	C18	1.525294
C14	C17	1.525585
C15	C19	1.399289
C16	H35	1.083273
C16	C20	1.395925
C17	H37	1.091955
C17	H38	1.093338
C17	H36	1.091197
C18	H39	1.091901
C18	H40	1.091135
C18	H41	1.093326
C19	H42	1.083567
C19	C20	1.384233
C20	H43	1.082468
C21	C22	1.476779
C22	C23	1.412047
C22	C24	1.378257
C23	C25	1.483192
C24	H45	1.078130
C25	H46	1.090218
C26	H48	1.086145
C26	H47	1.086942
C26	H49	1.089136

Solvation input


CPCM Dielectric	-0.02833974Eh
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	-1215.30217256	Eh
Nuclear Repulsion	2422.10348612	Eh
Electronic Energy	-3637.40565868	Eh
One Electron Energy	-6473.56135588	Eh
Two Electron Energy	2836.15569719	Eh
Potential Energy	-2425.48505345	Eh
Kinetic Energy	1210.18288089	Eh
Virial Ratio	2.00423018
Dispersion correction	-0.025885045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.04159	34.08240	1.04081
y	20.63907	-18.82174	1.81733
z	9.24666	-9.30684	-0.06018
μ [Debye]			5.32542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30217256	Eh
Final Single Point Energy	-1215.32805761
CPCM Dielectric	-0.02833974	Eh
Nuclear Repulsion	2422.10348612	Eh
Dispersion correction	-0.025885045	Eh

Report data

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