pefurazoate_CONF756_octanol

Title:	pefurazoate_CONF756_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210987
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_CONF756_octanol
O	0.230225	-0.925928	0.739121
O	-1.765143	-0.313670	-1.828112
O	-0.911949	-0.538213	2.618319
O	-0.279769	2.892091	-1.883494
N	-0.525515	1.663692	0.010629
N	1.602558	2.306465	-0.767894
N	3.681664	1.585362	-0.703185
C	-0.048409	1.328056	1.348754
C	-0.610668	2.250921	2.427435
C	-1.959106	1.501284	-0.230303
C	-0.314457	-0.144884	1.650738
C	0.191983	2.312871	-0.930975
C	-0.309363	3.714529	2.149976
C	-2.310469	0.129198	-0.675000
C	0.054773	-2.345508	0.864213
C	0.723834	-2.993325	-0.328685
C	-3.116553	-0.823767	-0.148797
C	0.372439	-4.477586	-0.457353
C	2.402803	3.405008	-0.984699
C	2.435042	1.233663	-0.620437
C	-3.059672	-1.935217	-1.045111
C	-2.220055	-1.567289	-2.038956
C	3.676249	2.939295	-0.918217
C	0.788101	-5.302211	0.720688
C	1.756338	-6.210485	0.701360
H	1.035818	1.445714	1.372104
H	-1.684023	2.105211	2.562309
H	-0.148657	1.960021	3.372445
H	-2.283171	2.242294	-0.959752
H	-2.510667	1.717928	0.684026
H	0.760133	3.888221	2.013537
H	-0.825649	4.087047	1.263974
H	-0.632419	4.331211	2.988719
H	-1.013056	-2.577302	0.885832
H	0.495539	-2.680160	1.805981
H	1.808598	-2.876636	-0.259515
H	0.401951	-2.484218	-1.240362
H	-3.679410	-0.748395	0.767953
H	0.842373	-4.867402	-1.362718
H	-0.709631	-4.568286	-0.601983
H	2.001333	4.391957	-1.140074
H	2.064312	0.230785	-0.480539
H	-3.569618	-2.880391	-0.952803
H	-1.872450	-2.065720	-2.929706
H	4.589940	3.504607	-1.012168
H	0.250835	-5.134850	1.650657
H	2.020969	-6.776472	1.585687
H	2.321315	-6.424877	-0.199228

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	1.435841
O1	C11	1.318239
O2	C14	1.350252
O2	C22	1.350171
O3	C11	1.203294
O4	C12	1.210512
N5	C10	1.462740
N5	C8	1.459747
N5	C12	1.350131
N6	C12	1.419985
N6	C19	1.376297
N6	C20	1.365898
N7	C23	1.370913
N7	C20	1.297924
C8	C11	1.526934
C8	C9	1.526882
C8	H26	1.090842
C9	C13	1.519841
C9	H27	1.091565
C9	H28	1.091385
C10	C14	1.484531
C10	H30	1.089565
C10	H29	1.089133
C13	H31	1.092065
C13	H32	1.091018
C13	H33	1.090024
C14	C17	1.354549
C15	C16	1.513379
C15	H34	1.092911
C15	H35	1.092334
C16	C18	1.530707
C16	H36	1.093213
C16	H37	1.092682
C17	C21	1.428963
C17	H38	1.078387
C18	C24	1.496851
C18	H40	1.095454
C18	H39	1.092007
C19	C23	1.357561
C19	H41	1.076749
C20	H42	1.078321
C21	C22	1.352056
C21	H43	1.077924
C22	H44	1.078285
C23	H45	1.078534
C24	C25	1.327712
C24	H46	1.086971
C25	H48	1.084538
C25	H47	1.082777

Solvation input


CPCM Dielectric	-0.03542679Eh
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	-1165.02424416	Eh
Nuclear Repulsion	2347.56179779	Eh
Electronic Energy	-3512.58604195	Eh
One Electron Energy	-6251.06610065	Eh
Two Electron Energy	2738.48005869	Eh
Potential Energy	-2325.06172552	Eh
Kinetic Energy	1160.03748136	Eh
Virial Ratio	2.00429879
Dispersion correction	-0.028760138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58668	-0.66088	-1.24756
y	-13.09602	12.51393	-0.58209
z	9.09391	-8.18209	0.91182
μ [Debye]			4.19715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02424416	Eh
Final Single Point Energy	-1165.0530043
CPCM Dielectric	-0.03542679	Eh
Nuclear Repulsion	2347.56179779	Eh
Dispersion correction	-0.028760138	Eh

Report data

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