pefurazoate_CONF57_octanol

Title:	pefurazoate_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435445
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_CONF57_octanol
O	0.045318	-1.131339	0.178717
O	-3.655161	0.328785	0.122726
O	-1.466313	-1.113685	1.824781
O	0.193583	1.317479	-2.284930
N	-0.491792	1.568852	-0.126931
N	1.787845	1.456470	-0.686292
N	3.652421	2.140001	0.265856
C	-0.342180	0.945431	1.191786
C	-1.119276	1.659506	2.288469
C	-1.861719	1.805693	-0.583783
C	-0.684250	-0.544697	1.109145
C	0.438725	1.420216	-1.105271
C	-0.729799	3.121470	2.434939
C	-2.669510	0.568307	-0.773650
C	-0.158158	-2.530553	-0.068762
C	0.853012	-2.972051	-1.099944
C	-2.622895	-0.442187	-1.677670
C	2.307515	-2.871920	-0.631840
C	2.813886	0.788424	-1.314773
C	2.362257	2.269902	0.249871
C	-3.643554	-1.364955	-1.303147
C	-4.231929	-0.842654	-0.202101
C	3.947223	1.210183	-0.699588
C	2.593206	-3.742138	0.549380
C	2.945245	-3.299530	1.750650
H	0.710951	0.980699	1.475953
H	-2.196052	1.562798	2.142561
H	-0.900866	1.138871	3.222038
H	-1.813487	2.371309	-1.511496
H	-2.355970	2.456474	0.137134
H	-0.925895	3.704591	1.533804
H	-1.295628	3.581390	3.245150
H	0.328343	3.231310	2.678977
H	-1.175978	-2.685611	-0.433126
H	-0.043111	-3.090947	0.861978
H	0.719919	-2.393194	-2.017828
H	0.617664	-4.008772	-1.355941
H	-1.938396	-0.522190	-2.506412
H	2.559972	-1.835207	-0.398748
H	2.952160	-3.168337	-1.464651
H	2.646509	0.087070	-2.113850
H	1.785562	2.952123	0.854900
H	-3.902442	-2.291077	-1.790330
H	-5.044126	-1.173743	0.425130
H	4.960144	0.897084	-0.897236
H	2.483524	-4.812931	0.394010
H	3.134845	-3.978133	2.572970
H	3.062370	-2.241589	1.958615

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	1.435426
O1	C11	1.319892
O2	C14	1.353650
O2	C22	1.345527
O3	C11	1.203123
O4	C12	1.209233
N5	C8	1.466306
N5	C10	1.463389
N5	C12	1.358346
N6	C20	1.366756
N6	C19	1.376239
N6	C12	1.413146
N7	C20	1.296786
N7	C23	1.372426
C8	C9	1.522004
C8	C11	1.531118
C8	H26	1.091366
C9	C13	1.520028
C9	H28	1.091015
C9	H27	1.090912
C10	C14	1.489866
C10	H29	1.087612
C10	H30	1.089735
C13	H31	1.091113
C13	H32	1.090014
C13	H33	1.091460
C14	C17	1.356659
C15	H35	1.092499
C15	H34	1.092136
C15	C16	1.510206
C16	C18	1.531250
C16	H36	1.093298
C16	H37	1.093487
C17	H38	1.077846
C17	C21	1.426013
C18	H39	1.092172
C18	H40	1.094077
C18	C24	1.494717
C19	H41	1.076307
C19	C23	1.356756
C20	H42	1.078917
C21	C22	1.353250
C21	H43	1.077995
C22	H44	1.078287
C23	H45	1.078473
C24	C25	1.327736
C24	H46	1.087551
C25	H48	1.084531
C25	H47	1.082894

Solvation input


CPCM Dielectric	-0.03325449Eh
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	-1165.02374752	Eh
Nuclear Repulsion	2410.29257456	Eh
Electronic Energy	-3575.31632208	Eh
One Electron Energy	-6377.02250883	Eh
Two Electron Energy	2801.70618675	Eh
Potential Energy	-2325.06917336	Eh
Kinetic Energy	1160.04542584	Eh
Virial Ratio	2.00429149
Dispersion correction	-0.030582106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18166	-5.12337	-0.94171
y	-8.36816	7.64374	-0.72442
z	6.68564	-6.74156	-0.05592
μ [Debye]			3.02326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02374752	Eh
Final Single Point Energy	-1165.05432963
CPCM Dielectric	-0.03325449	Eh
Nuclear Repulsion	2410.29257456	Eh
Dispersion correction	-0.030582106	Eh

Report data

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