pefurazoate_CONF960_octanol

Title:	pefurazoate_CONF960_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435422
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF960_octanol
O	-1.209044	-0.841097	-0.335010
O	1.699971	-0.935713	-1.037047
O	-2.979486	0.091862	0.673153
O	-0.973613	2.040885	-0.878301
N	0.404204	1.104809	0.648446
N	1.262211	2.319630	-1.173628
N	2.501238	2.792372	-2.928381
C	-0.751330	0.645923	1.416059
C	-1.347701	1.745142	2.287818
C	1.691639	0.470870	0.927900
C	-1.790976	-0.040041	0.533763
C	0.142452	1.815634	-0.462397
C	-0.340366	2.315498	3.273428
C	1.799415	-0.872164	0.306483
C	-1.996158	-1.597315	-1.260870
C	-2.267432	-3.014674	-0.797288
C	1.963739	-2.114293	0.818600
C	-3.212427	-3.160204	0.392171
C	2.298682	3.102169	-0.716280
C	1.432291	2.179833	-2.517093
C	1.952000	-3.008909	-0.295340
C	1.779624	-2.234375	-1.390540
C	3.045128	3.380414	-1.817194
C	-2.642493	-2.959082	1.763848
C	-1.361275	-2.919011	2.111002
H	-0.381020	-0.145020	2.078960
H	-1.759154	2.541658	1.665316
H	-2.186853	1.318792	2.839290
H	1.799679	0.373161	2.007135
H	2.508625	1.113455	0.605708
H	-0.811371	3.070487	3.903258
H	0.057919	1.543665	3.935420
H	0.501796	2.796887	2.774108
H	-1.403983	-1.619633	-2.175779
H	-2.929498	-1.076008	-1.482643
H	-1.322896	-3.536587	-0.620761
H	-2.722491	-3.514642	-1.656615
H	2.069489	-2.365319	1.862127
H	-3.647627	-4.165895	0.372404
H	-4.066290	-2.488929	0.263758
H	2.389393	3.414450	0.310492
H	0.751749	1.603510	-3.124252
H	2.053950	-4.081842	-0.277355
H	1.709980	-2.454565	-2.443937
H	3.940645	3.979432	-1.869782
H	-3.388142	-2.880357	2.550348
H	-1.072355	-2.807969	3.149098
H	-0.552688	-2.990188	1.395221

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.431304
O1	C11	1.317233
O2	C14	1.348703
O2	C22	1.348267
O3	C11	1.203904
O4	C12	1.212153
N5	C10	1.462006
N5	C12	1.344529
N5	C8	1.461186
N6	C19	1.376883
N6	C12	1.419057
N6	C20	1.361385
N7	C23	1.369798
N7	C20	1.298849
C8	C9	1.524436
C8	H26	1.096430
C8	C11	1.526387
C9	C13	1.520348
C9	H27	1.091439
C9	H28	1.090904
C10	H30	1.088205
C10	C14	1.483750
C10	H29	1.089022
C13	H33	1.091005
C13	H32	1.092058
C13	H31	1.090202
C14	C17	1.353570
C15	H35	1.091819
C15	C16	1.515719
C15	H34	1.090059
C16	C18	1.526109
C16	H36	1.093482
C16	H37	1.093384
C17	H38	1.078492
C17	C21	1.428754
C18	C24	1.498924
C18	H40	1.093701
C18	H39	1.095995
C19	H41	1.077037
C19	C23	1.358902
C20	H42	1.078855
C21	C22	1.352435
C21	H43	1.077916
C22	H44	1.078415
C23	H45	1.078675
C24	C25	1.328022
C24	H46	1.086633
C25	H47	1.083258
C25	H48	1.082230

Solvation input


CPCM Dielectric	-0.03835781Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02182903	Eh
Nuclear Repulsion	2425.49112266	Eh
Electronic Energy	-3590.51295168	Eh
One Electron Energy	-6407.92860204	Eh
Two Electron Energy	2817.41565036	Eh
Potential Energy	-2325.08707267	Eh
Kinetic Energy	1160.06524364	Eh
Virial Ratio	2.00427268
Dispersion correction	-0.031246481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91604	9.03675	1.12071
y	-11.88428	9.97616	-1.90812
z	15.18158	-13.19473	1.98685
μ [Debye]			7.55923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02182903	Eh
Final Single Point Energy	-1165.05307551
CPCM Dielectric	-0.03835781	Eh
Nuclear Repulsion	2425.49112266	Eh
Dispersion correction	-0.031246481	Eh

Report data

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