pefurazoate_CONF803_gas

Title:	pefurazoate_CONF803_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211110
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_CONF803_gas
O	0.708903	-1.713810	0.483450
O	-2.460089	0.052607	-1.473015
O	0.387738	-0.796604	-1.525067
O	-0.427923	3.870842	-0.573142
N	-0.171551	1.643990	-0.184763
N	1.503415	2.903598	-1.255359
N	3.406390	3.810101	-1.905158
C	0.746960	0.656741	0.363909
C	0.712356	0.606276	1.895047
C	-1.572031	1.538509	0.219575
C	0.563706	-0.689889	-0.342999
C	0.230749	2.864219	-0.646006
C	0.979953	1.967423	2.521622
C	-2.178050	0.242521	-0.170526
C	0.561320	-3.030187	-0.057996
C	0.604788	-4.013914	1.090633
C	-2.520661	-0.861545	0.539585
C	-0.540823	-3.844814	2.089703
C	2.098332	1.993679	-2.107868
C	2.339273	3.985747	-1.194919
C	-3.038710	-1.797762	-0.402819
C	-2.966606	-1.181580	-1.605897
C	3.263274	2.578756	-2.487877
C	-0.469777	-4.847388	3.196390
C	-1.384714	-5.774249	3.445243
H	1.760403	0.967393	0.093697
H	-0.234351	0.198357	2.255717
H	1.479097	-0.095195	2.224552
H	-2.114121	2.363915	-0.238949
H	-1.681061	1.664092	1.300226
H	0.201213	2.696729	2.296844
H	1.039652	1.883085	3.606083
H	1.927735	2.384093	2.175685
H	1.365430	-3.226508	-0.771383
H	-0.386671	-3.097379	-0.597247
H	1.567140	-3.940199	1.605239
H	0.564451	-5.019201	0.663579
H	-2.416541	-0.995353	1.604143
H	-1.498817	-3.932797	1.569056
H	-0.504672	-2.836418	2.512302
H	1.624607	1.068115	-2.386691
H	2.101377	4.855309	-0.602946
H	-3.419811	-2.786246	-0.208040
H	-3.237684	-1.487487	-2.602516
H	4.005890	2.184770	-3.163023
H	0.416045	-4.801102	3.824487
H	-1.273982	-6.478826	4.258057
H	-2.283780	-5.862347	2.847144

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	1.431011
O1	C11	1.323826
O2	C14	1.346139
O2	C22	1.340684
O3	C11	1.199849
O4	C12	1.205175
N5	C10	1.461492
N5	C8	1.455804
N5	C12	1.365119
N6	C12	1.411574
N6	C19	1.381539
N6	C20	1.368707
N7	C23	1.369764
N7	C20	1.293843
C8	C9	1.532360
C8	C11	1.531899
C8	H26	1.093886
C9	C13	1.522145
C9	H27	1.092124
C9	H28	1.090196
C10	C14	1.482910
C10	H30	1.093373
C10	H29	1.088761
C13	H33	1.091594
C13	H31	1.090343
C13	H32	1.089373
C14	C17	1.356688
C15	C16	1.512930
C15	H34	1.092729
C15	H35	1.092700
C16	C18	1.529431
C16	H36	1.093789
C16	H37	1.092979
C17	C21	1.425834
C17	H38	1.077975
C18	C24	1.494978
C18	H40	1.093965
C18	H39	1.093877
C19	C23	1.357870
C19	H41	1.076488
C20	H42	1.078501
C21	C22	1.353616
C21	H43	1.077162
C22	H44	1.077178
C23	H45	1.078205
C24	C25	1.325937
C24	H46	1.086890
C25	H48	1.083422
C25	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-1164.99838784	Eh
Nuclear Repulsion	2330.31732691	Eh
Electronic Energy	-3495.31571475	Eh
One Electron Energy	-6216.53740474	Eh
Two Electron Energy	2721.22168999	Eh
Potential Energy	-2325.07783191	Eh
Kinetic Energy	1160.07944407	Eh
Virial Ratio	2.00424018
Dispersion correction	-0.028423848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30236	0.69189	-0.61048
y	-22.71126	20.40339	-2.30787
z	20.67535	-19.25814	1.41721
μ [Debye]			7.05661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99838784	Eh
Final Single Point Energy	-1165.02681168
Nuclear Repulsion	2330.31732691	Eh
Dispersion correction	-0.028423848	Eh

Report data

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