pefurazoate_CONF50_octanol

Title:	pefurazoate_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435451
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_CONF50_octanol
O	0.159678	-0.784606	0.928282
O	-3.527603	0.256333	-0.117739
O	-1.633198	-0.387799	2.199419
O	0.655184	0.798541	-2.172778
N	-0.437227	1.613935	-0.346546
N	1.905994	1.542790	-0.438831
N	4.032664	1.259365	0.053506
C	-0.490262	1.462438	1.109956
C	-1.458483	2.431190	1.778714
C	-1.715254	1.571213	-1.059058
C	-0.754434	-0.002220	1.473839
C	0.663537	1.270293	-1.058245
C	-1.154556	2.611078	3.259547
C	-2.441481	0.278054	-0.925784
C	0.095634	-2.194296	1.198117
C	1.249004	-2.863024	0.487187
C	-2.223455	-0.963498	-1.427233
C	1.129102	-2.856634	-1.037006
C	2.288533	2.651042	0.287225
C	3.006939	0.748620	-0.555434
C	-3.237047	-1.803260	-0.878746
C	-3.994742	-1.005614	-0.090383
C	3.600142	2.451612	0.575518
C	2.334453	-3.444732	-1.697333
C	2.330707	-4.520980	-2.474527
H	0.502318	1.675167	1.510555
H	-1.362750	3.398875	1.280673
H	-2.493126	2.110941	1.650450
H	-1.524104	1.789989	-2.107083
H	-2.338666	2.385326	-0.689487
H	-1.848762	3.323515	3.705027
H	-1.242624	1.679359	3.816931
H	-0.145492	2.998533	3.412447
H	-0.863779	-2.589787	0.855949
H	0.164372	-2.358176	2.275399
H	1.288265	-3.896622	0.839559
H	2.187953	-2.398799	0.803779
H	-1.433661	-1.246277	-2.104041
H	0.993928	-1.831067	-1.393667
H	0.233399	-3.408586	-1.335289
H	1.627014	3.476929	0.488343
H	2.983719	-0.191766	-1.083363
H	-3.380612	-2.857922	-1.050372
H	-4.866917	-1.185917	0.517656
H	4.259442	3.107496	1.122065
H	3.278607	-2.938440	-1.508485
H	3.240232	-4.898208	-2.925105
H	1.418418	-5.064987	-2.693187

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	C11	1.321121
O1	C15	1.436711
O2	C22	1.345911
O2	C14	1.353909
O3	C11	1.203064
O4	C12	1.210291
N5	C8	1.465320
N5	C10	1.463848
N5	C12	1.355097
N6	C20	1.362491
N6	C12	1.414789
N6	C19	1.379027
N7	C23	1.371505
N7	C20	1.297606
C8	C9	1.524195
C8	C11	1.532129
C8	H26	1.091306
C9	H28	1.090641
C9	C13	1.522366
C9	H27	1.092531
C10	H29	1.087547
C10	H30	1.089957
C10	C14	1.489103
C13	H32	1.089281
C13	H33	1.091655
C13	H31	1.089927
C14	C17	1.356627
C15	H34	1.092687
C15	C16	1.510921
C15	H35	1.091842
C16	H37	1.094240
C16	H36	1.092718
C16	C18	1.528915
C17	H38	1.077872
C17	C21	1.425976
C18	H39	1.094197
C18	H40	1.093576
C18	C24	1.494912
C19	C23	1.357646
C19	H41	1.077100
C20	H42	1.078691
C21	C22	1.353461
C21	H43	1.078137
C22	H44	1.078383
C23	H45	1.078691
C24	H46	1.087852
C24	C25	1.327537
C25	H48	1.084448
C25	H47	1.082847

Solvation input


CPCM Dielectric	-0.03309777Eh
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	-1165.02318178	Eh
Nuclear Repulsion	2401.89768207	Eh
Electronic Energy	-3566.92086384	Eh
One Electron Energy	-6360.22934662	Eh
Two Electron Energy	2793.30848278	Eh
Potential Energy	-2325.05601666	Eh
Kinetic Energy	1160.03283488	Eh
Virial Ratio	2.00430190
Dispersion correction	-0.030421019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66766	-2.04814	-1.38049
y	-8.39609	8.85599	0.45989
z	5.30472	-4.50470	0.80002
μ [Debye]			4.22066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02318178	Eh
Final Single Point Energy	-1165.05360279
CPCM Dielectric	-0.03309777	Eh
Nuclear Repulsion	2401.89768207	Eh
Dispersion correction	-0.030421019	Eh

Report data

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