pefurazoate_CONF815_gas

Title:	pefurazoate_CONF815_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211107
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_CONF815_gas
O	1.206145	-1.262048	1.256061
O	-2.709671	1.473149	-1.680919
O	-0.554387	-1.501715	2.623186
O	0.672380	-0.039944	-2.092837
N	-0.508183	0.374693	-0.182553
N	1.440817	1.565712	-0.688359
N	3.383682	2.591519	-0.518706
C	-0.332159	0.500826	1.263062
C	-1.538867	1.101456	1.971957
C	-1.633326	-0.430302	-0.643548
C	0.068466	-0.870485	1.815024
C	0.523213	0.557815	-1.058233
C	-1.209013	1.558439	3.386773
C	-2.848472	0.389819	-0.893685
C	1.757396	-2.530951	1.629860
C	1.121551	-3.688599	0.884753
C	-4.139601	0.261039	-0.506400
C	1.261685	-3.617067	-0.637478
C	1.180195	2.810099	-0.153260
C	2.788708	1.505688	-0.898033
C	-4.845289	1.348688	-1.103440
C	-3.921947	2.048856	-1.798922
C	2.391878	3.417594	-0.063367
C	2.687692	-3.621615	-1.089556
C	3.250223	-2.688263	-1.846124
H	0.518188	1.160506	1.443522
H	-1.879240	1.956328	1.383542
H	-2.369969	0.395593	1.997595
H	-1.881106	-1.198170	0.092770
H	-1.333785	-0.956794	-1.550343
H	-2.074513	2.038456	3.841797
H	-0.924117	0.726430	4.028120
H	-0.394024	2.284781	3.390280
H	1.663459	-2.673060	2.707945
H	2.815549	-2.448864	1.383347
H	0.069627	-3.778766	1.163271
H	1.605925	-4.599824	1.250573
H	-4.542152	-0.509427	0.130883
H	0.752067	-2.737397	-1.035838
H	0.748855	-4.485638	-1.062338
H	0.180737	3.148652	0.060410
H	3.261521	0.627473	-1.308631
H	-5.894698	1.575628	-1.019152
H	-3.975726	2.940574	-2.400810
H	2.605831	4.411779	0.294967
H	3.288918	-4.466345	-0.760663
H	4.286962	-2.754634	-2.147666
H	2.687523	-1.835424	-2.205856

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	1.433080
O1	C11	1.326678
O2	C22	1.347211
O2	C14	1.346331
O3	C11	1.199801
O4	C12	1.204148
N5	C8	1.461744
N5	C10	1.458246
N5	C12	1.365330
N6	C12	1.412324
N6	C19	1.379403
N6	C20	1.365422
N7	C23	1.368725
N7	C20	1.294956
C8	C11	1.531554
C8	C9	1.522968
C8	H26	1.091253
C9	C13	1.522938
C9	H27	1.092196
C9	H28	1.090702
C10	C14	1.487194
C10	H29	1.092328
C10	H30	1.090503
C13	H33	1.091692
C13	H31	1.089290
C13	H32	1.088453
C14	C17	1.354100
C15	C16	1.516454
C15	H34	1.091461
C15	H35	1.089585
C16	C18	1.530340
C16	H37	1.094885
C16	H36	1.091900
C17	C21	1.427387
C17	H38	1.077866
C18	C24	1.495958
C18	H40	1.094494
C18	H39	1.091889
C19	C23	1.358421
C19	H41	1.076657
C20	H42	1.078612
C21	C22	1.351477
C21	H43	1.076971
C22	H44	1.077183
C23	H45	1.078231
C24	C25	1.326643
C24	H46	1.087756
C25	H48	1.083223
C25	H47	1.081740

Total SCF energy

	Value	Units
Total Energy	-1164.99734124	Eh
Nuclear Repulsion	2353.17561455	Eh
Electronic Energy	-3518.17295580	Eh
One Electron Energy	-6262.44266770	Eh
Two Electron Energy	2744.26971191	Eh
Potential Energy	-2325.08040982	Eh
Kinetic Energy	1160.08306858	Eh
Virial Ratio	2.00423614
Dispersion correction	-0.028389698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49489	-0.79634	-1.29123
y	-10.95440	10.57119	-0.38321
z	9.38089	-8.57189	0.80901
μ [Debye]			3.99362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99734124	Eh
Final Single Point Energy	-1165.02573094
Nuclear Repulsion	2353.17561455	Eh
Dispersion correction	-0.028389698	Eh

Report data

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