pefurazoate_CONF476_gas

Title:	pefurazoate_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211179
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_CONF476_gas
O	0.756522	-1.858086	1.218381
O	-4.291714	0.785680	-0.394237
O	-0.732888	-2.236747	-0.404983
O	-0.400558	2.336459	-2.135665
N	-0.831987	0.591033	-0.749079
N	1.315899	1.535195	-0.880351
N	3.378369	0.851621	-0.515661
C	-0.552956	-0.024289	0.544294
C	-1.712231	0.141902	1.540108
C	-2.126802	0.377625	-1.399106
C	-0.199743	-1.497251	0.376415
C	-0.037773	1.537366	-1.309761
C	-1.355823	-0.293770	2.955824
C	-3.210678	1.325445	-1.003202
C	1.166953	-3.232760	1.219151
C	2.304568	-3.375339	2.205023
C	-3.382518	2.664832	-1.130165
C	3.591789	-2.657111	1.792638
C	2.065183	2.663238	-0.638218
C	2.173998	0.474334	-0.808288
C	-4.650132	2.963489	-0.549800
C	-5.152634	1.782552	-0.124255
C	3.323676	2.213839	-0.394459
C	4.177597	-3.209134	0.530469
C	4.527942	-2.489629	-0.528206
H	0.305495	0.485052	0.981202
H	-1.985837	1.199172	1.545450
H	-2.590489	-0.408653	1.202193
H	-2.439534	-0.644535	-1.195522
H	-1.962884	0.436890	-2.475044
H	-2.163592	-0.027399	3.636110
H	-1.206800	-1.369302	3.040377
H	-0.448879	0.195065	3.313216
H	1.477592	-3.524340	0.212962
H	0.320491	-3.863203	1.502200
H	2.506402	-4.445603	2.310981
H	1.980261	-3.030142	3.190012
H	-2.693241	3.351033	-1.590308
H	4.316278	-2.776707	2.604558
H	3.422697	-1.583160	1.688286
H	1.635389	3.649179	-0.657257
H	1.873042	-0.536753	-1.033664
H	-5.123161	3.927912	-0.471003
H	-6.075281	1.506967	0.358624
H	4.196528	2.793185	-0.141831
H	4.326271	-4.286856	0.509016
H	4.960228	-2.957234	-1.403043
H	4.417357	-1.411188	-0.551512

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	1.434637
O1	C11	1.324217
O2	C14	1.353079
O2	C22	1.344555
O3	C11	1.200700
O4	C12	1.205106
N5	C10	1.464453
N5	C8	1.459210
N5	C12	1.356719
N6	C12	1.420150
N6	C19	1.375695
N6	C20	1.366365
N7	C23	1.368692
N7	C20	1.295564
C8	C9	1.537265
C8	C11	1.523995
C8	H26	1.089612
C9	C13	1.523512
C9	H27	1.092112
C9	H28	1.090245
C10	C14	1.493282
C10	H30	1.089965
C10	H29	1.088145
C13	H33	1.090521
C13	H31	1.089143
C13	H32	1.089094
C14	C17	1.356321
C15	C16	1.512098
C15	H35	1.092736
C15	H34	1.092672
C16	C18	1.530637
C16	H36	1.094271
C16	H37	1.092950
C17	C21	1.425786
C17	H38	1.075968
C18	C24	1.496987
C18	H39	1.094715
C18	H40	1.092178
C19	C23	1.358375
C19	H41	1.075716
C20	H42	1.078733
C21	C22	1.352113
C21	H43	1.077069
C22	H44	1.077217
C23	H45	1.077652
C24	C25	1.327110
C24	H46	1.088140
C25	H48	1.084346
C25	H47	1.082065

Total SCF energy

	Value	Units
Total Energy	-1164.99945360	Eh
Nuclear Repulsion	2308.40633744	Eh
Electronic Energy	-3473.40579104	Eh
One Electron Energy	-6173.22550021	Eh
Two Electron Energy	2699.81970918	Eh
Potential Energy	-2325.06785950	Eh
Kinetic Energy	1160.06840591	Eh
Virial Ratio	2.00425065
Dispersion correction	-0.027312013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.44482	-9.09524	-0.65042
y	-12.81471	12.60805	-0.20666
z	15.60319	-14.08988	1.51331
μ [Debye]			4.21959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9994536	Eh
Final Single Point Energy	-1165.02676561
Nuclear Repulsion	2308.40633744	Eh
Dispersion correction	-0.027312013	Eh

Report data

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