isopyrazam_syn_CONF11_octanol

Title:	isopyrazam_syn_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422331
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_octanol
F	1.738425	1.871057	-1.792822
F	2.402848	0.024511	-2.740893
O	0.964779	-0.965304	1.731119
N	0.587006	-0.859039	-0.498296
N	4.767701	0.390110	0.874252
N	4.569367	0.884228	-0.338460
C	-3.177296	0.992500	0.875406
C	-1.799877	0.379412	1.219177
C	-3.918890	-0.360098	0.997709
C	-2.107086	-0.250635	2.600712
C	-3.565550	-0.748277	2.451610
C	-1.752600	-0.757084	0.233697
C	-3.066978	-1.222789	0.105655
C	-3.301103	1.729812	-0.455721
C	-0.737165	-1.341272	-0.502073
C	-3.384735	-2.274086	-0.728371
C	-2.292053	2.870163	-0.547061
C	-4.719460	2.259439	-0.642044
C	-1.056825	-2.399997	-1.359961
C	-2.358225	-2.858794	-1.470452
C	1.346637	-0.682686	0.606763
C	2.697836	-0.130024	0.395778
C	3.326999	0.581963	-0.652900
C	3.681152	-0.216929	1.359745
C	2.823650	1.070136	-1.959678
C	6.042573	0.550548	1.537054
H	-3.492134	1.676755	1.674094
H	-0.947793	1.055402	1.221137
H	-4.985727	-0.370632	0.777286
H	-2.026087	0.508024	3.381226
H	-1.407054	-1.046055	2.847478
H	-3.670904	-1.819426	2.627671
H	-4.234121	-0.239780	3.148794
H	-3.091522	1.032725	-1.274303
H	-4.404009	-2.626805	-0.828107
H	-1.262489	2.508181	-0.551526
H	-2.432383	3.445350	-1.464609
H	-2.394394	3.563714	0.291973
H	-5.462074	1.459643	-0.634412
H	-4.986607	2.964010	0.150094
H	-4.821964	2.784755	-1.593759
H	-0.273469	-2.861637	-1.949534
H	-2.576086	-3.675650	-2.146512
H	1.044920	-0.835243	-1.395327
H	3.668029	-0.673213	2.336468
H	3.591363	1.615077	-2.509139
H	5.927337	1.143826	2.441732
H	6.460526	-0.420134	1.794339
H	6.719975	1.061541	0.860415

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	1.359054
F2	C25	1.371387
O3	C21	1.220600
N4	C21	1.352514
N4	H44	1.007430
N4	C15	1.409252
N5	N6	1.324447
N5	C26	1.445803
N5	C24	1.335960
N6	C23	1.316706
C7	C14	1.526714
C7	H27	1.097830
C7	C9	1.547398
C7	C8	1.546395
C8	C12	1.505001
C8	C10	1.549185
C8	H28	1.087664
C9	C11	1.545756
C9	C13	1.505241
C9	H29	1.089421
C10	H30	1.091479
C10	C11	1.548224
C10	H31	1.087948
C11	H33	1.091614
C11	H32	1.090622
C12	C15	1.383380
C12	C13	1.400309
C13	C16	1.379056
C14	C17	1.525426
C14	C18	1.525437
C14	H34	1.095414
C15	C19	1.399662
C16	H35	1.083179
C16	C20	1.395095
C17	H38	1.093373
C17	H37	1.091983
C17	H36	1.091354
C18	H41	1.091891
C18	H39	1.091425
C18	H40	1.093284
C19	H42	1.083676
C19	C20	1.384321
C20	H43	1.082485
C21	C22	1.475022
C22	C24	1.379745
C22	C23	1.415096
C23	C25	1.483018
C24	H45	1.078126
C25	H46	1.090069
C26	H47	1.087980
C26	H49	1.085278
C26	H48	1.087706

Solvation input


CPCM Dielectric	-0.02656133Eh
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	-1215.30240526	Eh
Nuclear Repulsion	2442.14264916	Eh
Electronic Energy	-3657.44505442	Eh
One Electron Energy	-6513.86619610	Eh
Two Electron Energy	2856.42114168	Eh
Potential Energy	-2425.48466557	Eh
Kinetic Energy	1210.18226030	Eh
Virial Ratio	2.00423089
Dispersion correction	-0.025920998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.26702	28.99030	1.72328
y	7.68448	-7.37044	0.31405
z	12.85214	-12.61609	0.23604
μ [Debye]			4.49261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30240526	Eh
Final Single Point Energy	-1215.32832626
CPCM Dielectric	-0.02656133	Eh
Nuclear Repulsion	2442.14264916	Eh
Dispersion correction	-0.025920998	Eh

Report data

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