pefurazoate_CONF435_octanol

Title:	pefurazoate_CONF435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211021
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF435_octanol
O	0.110899	-2.586704	0.781779
O	-2.827747	2.499992	-1.216668
O	0.395893	-0.701138	1.945403
O	1.474739	0.025820	-0.762967
N	-0.580016	0.748629	-0.167788
N	1.103123	2.258646	-0.844795
N	1.211972	4.288417	-1.690906
C	-0.996312	-0.641626	-0.008586
C	-1.186199	-1.393957	-1.325301
C	-1.363070	1.741565	0.570321
C	-0.067260	-1.300575	1.008198
C	0.687984	0.931541	-0.586939
C	-2.138675	-0.685875	-2.276252
C	-2.720599	1.932977	0.005373
C	1.030472	-3.306834	1.617459
C	2.456528	-3.126039	1.130929
C	-3.953492	1.624485	0.475058
C	3.479061	-3.786723	2.059878
C	2.381854	2.712377	-0.607591
C	0.448796	3.254272	-1.514390
C	-4.881639	2.029868	-0.532164
C	-4.137688	2.548727	-1.534337
C	2.416945	3.967998	-1.119474
C	3.306396	-5.267571	2.192501
C	4.137352	-6.172029	1.687948
H	-1.978373	-0.606279	0.475872
H	-0.230049	-1.572052	-1.817496
H	-1.597646	-2.374987	-1.084529
H	-0.817602	2.682787	0.619774
H	-1.469828	1.403930	1.602959
H	-1.744082	0.266509	-2.628214
H	-2.312740	-1.305982	-3.156048
H	-3.109779	-0.499018	-1.813383
H	0.712583	-4.345579	1.539522
H	0.921894	-2.999414	2.659641
H	2.693582	-2.062268	1.064334
H	2.555532	-3.538928	0.124055
H	-4.175464	1.160907	1.423474
H	3.406959	-3.322845	3.049334
H	4.480266	-3.564643	1.684142
H	3.118487	2.121839	-0.090392
H	-0.563680	3.147822	-1.868734
H	-5.955942	1.943790	-0.510072
H	-4.387231	2.977810	-2.491699
H	3.243607	4.660794	-1.107093
H	2.435656	-5.613699	2.744032
H	3.959125	-7.233727	1.806861
H	5.023172	-5.886860	1.129810

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	1.436163
O1	C11	1.318004
O2	C14	1.351433
O2	C22	1.348790
O3	C11	1.205068
O4	C12	1.212559
N5	C10	1.464206
N5	C8	1.459951
N5	C12	1.347950
N6	C12	1.414227
N6	C19	1.377422
N6	C20	1.366665
N7	C23	1.371555
N7	C20	1.297325
C8	C9	1.528332
C8	C11	1.526827
C8	H26	1.095624
C9	C13	1.520822
C9	H28	1.090724
C9	H27	1.090044
C10	C14	1.482798
C10	H30	1.091667
C10	H29	1.088981
C13	H33	1.091882
C13	H32	1.090354
C13	H31	1.089319
C14	C17	1.354916
C15	C16	1.517575
C15	H35	1.091989
C15	H34	1.089091
C16	C18	1.531347
C16	H37	1.092737
C16	H36	1.091897
C17	C21	1.428387
C17	H38	1.078735
C18	C24	1.496767
C18	H39	1.095173
C18	H40	1.092204
C19	C23	1.356407
C19	H41	1.076503
C20	H42	1.077961
C21	C22	1.351676
C21	H43	1.077972
C22	H44	1.078390
C23	H45	1.078652
C24	C25	1.327820
C24	H46	1.087281
C25	H48	1.085134
C25	H47	1.083101

Solvation input


CPCM Dielectric	-0.03368935Eh
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	-1165.02626058	Eh
Nuclear Repulsion	2266.14941073	Eh
Electronic Energy	-3431.17567131	Eh
One Electron Energy	-6089.16178083	Eh
Two Electron Energy	2657.98610953	Eh
Potential Energy	-2325.06296573	Eh
Kinetic Energy	1160.03670515	Eh
Virial Ratio	2.00430120
Dispersion correction	-0.025899147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83246	-5.80891	-1.97645
y	-23.38513	22.00178	-1.38335
z	3.62126	-2.84233	0.77893
μ [Debye]			6.44372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02626058	Eh
Final Single Point Energy	-1165.05215973
CPCM Dielectric	-0.03368935	Eh
Nuclear Repulsion	2266.14941073	Eh
Dispersion correction	-0.025899147	Eh

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