isopyrazam_syn_CONF12_octanol

Title:	isopyrazam_syn_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422330
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_CONF12_octanol
F	1.505909	1.996281	-1.454271
F	2.281810	0.360764	-2.670034
O	0.969131	-1.084555	1.741556
N	0.587067	-0.913067	-0.482522
N	4.751836	0.364238	0.873470
N	4.479943	1.002765	-0.255121
C	-3.146981	1.003544	0.834396
C	-1.774008	0.386020	1.189881
C	-3.902197	-0.337121	1.003336
C	-2.078571	-0.196907	2.591882
C	-3.542094	-0.685598	2.465920
C	-1.746760	-0.779093	0.238728
C	-3.066078	-1.233620	0.129597
C	-3.268231	1.698320	-0.519594
C	-0.739706	-1.389648	-0.485796
C	-3.396465	-2.299864	-0.680383
C	-2.263399	2.839591	-0.641060
C	-4.687396	2.216171	-0.730884
C	-1.071378	-2.462589	-1.320211
C	-2.378750	-2.909212	-1.415431
C	1.341202	-0.750961	0.627646
C	2.673733	-0.151939	0.432416
C	3.232027	0.700693	-0.547774
C	3.704131	-0.326460	1.332906
C	2.645485	1.320245	-1.761025
C	6.040356	0.518764	1.510362
H	-3.450820	1.716561	1.611900
H	-0.912978	1.050764	1.163940
H	-4.970856	-0.342153	0.792170
H	-1.986003	0.585388	3.347377
H	-1.384418	-0.990573	2.860085
H	-3.655049	-1.750270	2.673646
H	-4.201612	-0.151548	3.152514
H	-3.051387	0.976652	-1.314639
H	-4.419350	-2.645379	-0.768131
H	-1.232514	2.482459	-0.628977
H	-2.400954	3.385378	-1.576790
H	-2.373328	3.558240	0.175571
H	-5.426400	1.413381	-0.710798
H	-4.964881	2.938672	0.041290
H	-4.783250	2.717337	-1.696191
H	-0.294547	-2.942109	-1.903768
H	-2.609022	-3.737084	-2.073825
H	1.037569	-0.843790	-1.381202
H	3.748093	-0.898130	2.245875
H	3.345039	1.999971	-2.247619
H	6.355268	-0.429839	1.937108
H	6.764611	0.829512	0.763572
H	5.991603	1.268846	2.298146

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	1.360057
F2	C25	1.370825
O3	C21	1.220867
N4	C21	1.351840
N4	H44	1.007659
N4	C15	1.409775
N5	N6	1.324900
N5	C26	1.445612
N5	C24	1.336350
N6	C23	1.316886
C7	C14	1.526664
C7	H27	1.097827
C7	C9	1.547990
C7	C8	1.546855
C8	C12	1.504301
C8	C10	1.548602
C8	H28	1.088086
C9	C11	1.546047
C9	C13	1.505399
C9	H29	1.089334
C10	H30	1.091479
C10	C11	1.548091
C10	H31	1.087974
C11	H33	1.091597
C11	H32	1.090612
C12	C15	1.382704
C12	C13	1.399680
C13	C16	1.379166
C14	C17	1.525431
C14	C18	1.525399
C14	H34	1.095410
C15	C19	1.399092
C16	H35	1.083224
C16	C20	1.395473
C17	H38	1.093356
C17	H37	1.091969
C17	H36	1.091061
C18	H41	1.091867
C18	H39	1.091330
C18	H40	1.093279
C19	H42	1.083487
C19	C20	1.384832
C20	H43	1.082534
C21	C22	1.473968
C22	C24	1.379514
C22	C23	1.414018
C23	C25	1.483191
C24	H45	1.078078
C25	H46	1.090035
C26	H49	1.088854
C26	H48	1.085728
C26	H47	1.086798

Solvation input


CPCM Dielectric	-0.02780860Eh
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	-1215.30292688	Eh
Nuclear Repulsion	2451.46780891	Eh
Electronic Energy	-3666.77073578	Eh
One Electron Energy	-6532.57369661	Eh
Two Electron Energy	2865.80296082	Eh
Potential Energy	-2425.48438438	Eh
Kinetic Energy	1210.18145750	Eh
Virial Ratio	2.00423198
Dispersion correction	-0.026240876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.26332	28.01633	1.75301
y	6.81770	-6.53757	0.28013
z	11.44358	-11.31603	0.12755
μ [Debye]			4.52396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30292688	Eh
Final Single Point Energy	-1215.32916775
CPCM Dielectric	-0.0278086	Eh
Nuclear Repulsion	2451.46780891	Eh
Dispersion correction	-0.026240876	Eh

Report data

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