pefurazoate_CONF329_gas

Title:	pefurazoate_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211222
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_CONF329_gas
O	0.550147	-2.010813	-0.331603
O	-3.537650	1.689136	0.175259
O	-0.702323	-2.570266	1.437849
O	-0.193909	0.923893	-2.419696
N	-0.760886	0.386438	-0.286666
N	1.263579	1.475598	-0.769553
N	3.385513	2.072688	-0.819851
C	-0.274217	-0.231582	0.941247
C	-1.087195	0.167818	2.167637
C	-2.088195	-0.014390	-0.757578
C	-0.184565	-1.743295	0.739452
C	0.058546	0.902123	-1.242935
C	-0.364800	-0.125551	3.475400
C	-2.994566	1.145997	-0.936054
C	0.830155	-3.374382	-0.650974
C	1.821507	-4.037089	0.290314
C	-3.395389	1.835568	-2.029798
C	3.085491	-3.218098	0.571914
C	1.481402	2.241826	0.355324
C	2.449327	1.427259	-1.442505
C	-4.248501	2.875583	-1.556119
C	-4.292549	2.733819	-0.212314
C	2.792123	2.596192	0.296413
C	2.914742	-2.173544	1.631426
C	3.243844	-0.893218	1.516232
H	0.756847	0.091459	1.100437
H	-1.284385	1.239438	2.093841
H	-2.062981	-0.321386	2.166200
H	-2.510512	-0.707020	-0.027728
H	-2.009768	-0.556620	-1.700492
H	-0.200814	-1.191288	3.621049
H	0.605352	0.374047	3.511003
H	-0.948739	0.234933	4.321542
H	1.244800	-3.326786	-1.657909
H	-0.097495	-3.950149	-0.694821
H	2.101301	-4.981132	-0.185412
H	1.334227	-4.307823	1.228756
H	-3.100939	1.634525	-3.046052
H	3.467040	-2.765281	-0.347518
H	3.861242	-3.911265	0.912503
H	0.695894	2.492663	1.047504
H	2.552266	0.891429	-2.372601
H	-4.756056	3.626270	-2.138081
H	-4.802089	3.276002	0.566747
H	3.340721	3.210145	0.992680
H	2.515313	-2.528819	2.578568
H	3.134674	-0.206823	2.345546
H	3.649954	-0.477971	0.601494

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	1.428189
O1	C11	1.326094
O2	C14	1.350910
O2	C22	1.345900
O3	C11	1.199880
O4	C12	1.203733
N5	C10	1.464299
N5	C8	1.458275
N5	C12	1.360827
N6	C12	1.416004
N6	C19	1.378369
N6	C20	1.364258
N7	C23	1.368289
N7	C20	1.296426
C8	C11	1.527755
C8	C9	1.524627
C8	H26	1.092149
C9	C13	1.522552
C9	H27	1.092108
C9	H28	1.091550
C10	C14	1.483193
C10	H29	1.091224
C10	H30	1.090528
C13	H32	1.091815
C13	H33	1.089445
C13	H31	1.088072
C14	C17	1.353678
C15	C16	1.519205
C15	H35	1.092687
C15	H34	1.090006
C16	C18	1.532221
C16	H36	1.093534
C16	H37	1.091518
C17	C21	1.426115
C17	H38	1.076982
C18	C24	1.497603
C18	H40	1.094656
C18	H39	1.093608
C19	C23	1.359057
C19	H41	1.076594
C20	H42	1.078327
C21	C22	1.351980
C21	H43	1.076951
C22	H44	1.077279
C23	H45	1.078279
C24	C25	1.326956
C24	H46	1.087585
C25	H48	1.083559
C25	H47	1.082043

Total SCF energy

	Value	Units
Total Energy	-1164.99682213	Eh
Nuclear Repulsion	2369.70154189	Eh
Electronic Energy	-3534.69836402	Eh
One Electron Energy	-6295.80838221	Eh
Two Electron Energy	2761.11001819	Eh
Potential Energy	-2325.09141511	Eh
Kinetic Energy	1160.09459297	Eh
Virial Ratio	2.00422572
Dispersion correction	-0.029867666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18544	-7.88267	-0.69723
y	-12.21634	11.53192	-0.68442
z	13.43696	-12.83135	0.60561
μ [Debye]			2.92176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99682213	Eh
Final Single Point Energy	-1165.0266898
Nuclear Repulsion	2369.70154189	Eh
Dispersion correction	-0.029867666	Eh

Report data

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