pefurazoate_CONF372_gas

Title:	pefurazoate_CONF372_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211211
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_CONF372_gas
O	0.596990	-1.933241	-0.476763
O	-2.888740	2.274353	-0.948614
O	-0.554418	-2.566852	1.343880
O	0.047444	0.768880	-2.624751
N	-0.762920	0.365365	-0.528013
N	1.354543	1.319134	-0.858825
N	3.514301	1.721304	-0.678749
C	-0.401104	-0.217948	0.760200
C	-1.395918	0.117072	1.868633
C	-2.067943	-0.000142	-1.065068
C	-0.152546	-1.717481	0.599633
C	0.169206	0.791350	-1.428804
C	-0.819425	-0.067802	3.266065
C	-3.129822	0.974083	-0.697659
C	1.084723	-3.246438	-0.760244
C	2.595882	-3.286104	-0.657569
C	-4.365278	0.827142	-0.162829
C	3.154977	-3.059361	0.748879
C	1.506882	2.151698	0.228073
C	2.601294	1.112559	-1.369682
C	-4.922618	2.138615	-0.080153
C	-3.977012	2.971703	-0.568454
C	2.844039	2.383274	0.313620
C	3.117313	-1.637485	1.215452
C	2.633326	-1.230096	2.382276
H	0.569448	0.182902	1.059636
H	-1.691416	1.160655	1.741066
H	-2.308507	-0.472467	1.765772
H	-2.365631	-0.986600	-0.700626
H	-1.984901	-0.085145	-2.148880
H	-0.564074	-1.105160	3.468704
H	0.079193	0.535900	3.406439
H	-1.543943	0.247520	4.016319
H	0.768821	-3.478694	-1.778790
H	0.628577	-3.974807	-0.088534
H	3.034862	-2.566734	-1.355081
H	2.906051	-4.273850	-1.009640
H	-4.823698	-0.099253	0.142647
H	4.201978	-3.379716	0.742833
H	2.643050	-3.706546	1.466878
H	0.669104	2.526927	0.790924
H	2.763044	0.495505	-2.239177
H	-5.892480	2.417430	0.296045
H	-3.935647	4.039763	-0.702193
H	3.361313	3.002830	1.028633
H	3.564121	-0.902398	0.550947
H	2.686327	-0.190476	2.677866
H	2.181190	-1.917172	3.087328

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	1.429242
O1	C11	1.329280
O2	C22	1.347277
O2	C14	1.346032
O3	C11	1.198681
O4	C12	1.202339
N5	C8	1.459677
N5	C10	1.457775
N5	C12	1.364458
N6	C12	1.417200
N6	C19	1.377577
N6	C20	1.363098
N7	C23	1.368302
N7	C20	1.296742
C8	C11	1.528451
C8	C9	1.526603
C8	H26	1.091931
C9	C13	1.522938
C9	H27	1.092089
C9	H28	1.091309
C10	C14	1.487175
C10	H29	1.092948
C10	H30	1.090307
C13	H32	1.091639
C13	H33	1.089603
C13	H31	1.087372
C14	C17	1.354248
C15	C16	1.515162
C15	H34	1.091409
C15	H35	1.090773
C16	C18	1.530391
C16	H36	1.093947
C16	H37	1.093527
C17	C21	1.427384
C17	H38	1.077809
C18	C24	1.496944
C18	H39	1.094931
C18	H40	1.093819
C19	C23	1.359755
C19	H41	1.076787
C20	H42	1.078397
C21	C22	1.351534
C21	H43	1.076984
C22	H44	1.077195
C23	H45	1.078270
C24	C25	1.327286
C24	H46	1.086995
C25	H48	1.083328
C25	H47	1.082124

Total SCF energy

	Value	Units
Total Energy	-1164.99539272	Eh
Nuclear Repulsion	2386.86357302	Eh
Electronic Energy	-3551.85896574	Eh
One Electron Energy	-6330.03629677	Eh
Two Electron Energy	2778.17733103	Eh
Potential Energy	-2325.08442223	Eh
Kinetic Energy	1160.08902951	Eh
Virial Ratio	2.00422930
Dispersion correction	-0.030672895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65878	-5.61101	-0.95224
y	-11.74595	11.15752	-0.58843
z	15.21027	-14.52118	0.68909
μ [Debye]			3.34113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99539272	Eh
Final Single Point Energy	-1165.02606561
Nuclear Repulsion	2386.86357302	Eh
Dispersion correction	-0.030672895	Eh

Report data

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