pefurazoate_CONF33_gas

Title:	pefurazoate_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211221
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_CONF33_gas
O	0.045104	-1.126748	0.153081
O	-3.612975	0.336210	0.101308
O	-1.459146	-1.162970	1.812393
O	0.229038	1.353157	-2.199701
N	-0.461532	1.596369	-0.039381
N	1.819569	1.455283	-0.594141
N	3.975383	0.996130	-0.670885
C	-0.333730	0.911581	1.249727
C	-1.123677	1.582809	2.365706
C	-1.820822	1.850942	-0.515044
C	-0.682615	-0.574707	1.115716
C	0.475321	1.441952	-1.023927
C	-0.731352	3.037122	2.577570
C	-2.636234	0.633238	-0.784474
C	-0.168793	-2.512062	-0.136422
C	0.918616	-2.965230	-1.084530
C	-2.607606	-0.303978	-1.764788
C	2.332387	-2.881372	-0.500695
C	2.412978	2.188482	0.412323
C	2.823922	0.772445	-1.219221
C	-3.633204	-1.241810	-1.449877
C	-4.202814	-0.798517	-0.304824
C	3.735325	1.886391	0.340983
C	2.486834	-3.677124	0.755632
C	2.796915	-3.166903	1.940104
H	0.719308	0.937753	1.539719
H	-2.197226	1.489647	2.197872
H	-0.931202	1.019071	3.279478
H	-1.745383	2.451464	-1.419027
H	-2.329830	2.468913	0.225171
H	-1.306135	3.472995	3.393839
H	0.323462	3.131359	2.841881
H	-0.904248	3.650601	1.692419
H	-1.157685	-2.629482	-0.585911
H	-0.147719	-3.089795	0.789743
H	0.867054	-2.387654	-2.011527
H	0.695099	-4.000621	-1.358753
H	-1.932081	-0.316286	-2.603553
H	2.607022	-1.841852	-0.313196
H	3.035400	-3.250944	-1.253297
H	1.862635	2.875435	1.031167
H	2.631590	0.124892	-2.059816
H	-3.911294	-2.122194	-2.004885
H	-5.004967	-1.172678	0.308727
H	4.533266	2.270355	0.956116
H	2.317015	-4.747967	0.672187
H	2.895363	-3.787767	2.820113
H	2.979012	-2.106703	2.069242

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	1.431314
O1	C11	1.327023
O2	C14	1.351613
O2	C22	1.341812
O3	C11	1.197670
O4	C12	1.204568
N5	C8	1.465287
N5	C10	1.462440
N5	C12	1.367797
N6	C12	1.411346
N6	C19	1.379378
N6	C20	1.365913
N7	C23	1.368967
N7	C20	1.294824
C8	C11	1.532557
C8	C9	1.523146
C8	H26	1.092552
C9	C13	1.521128
C9	H28	1.090792
C9	H27	1.090575
C10	C14	1.490065
C10	H30	1.090365
C10	H29	1.087889
C13	H32	1.091501
C13	H33	1.090753
C13	H31	1.089337
C14	C17	1.356543
C15	C16	1.512193
C15	H34	1.092582
C15	H35	1.091788
C16	C18	1.531876
C16	H37	1.094163
C16	H36	1.093424
C17	C21	1.424973
C17	H38	1.077039
C18	C24	1.495136
C18	H40	1.094176
C18	H39	1.091413
C19	C23	1.358289
C19	H41	1.075988
C20	H42	1.078386
C21	C22	1.353555
C21	H43	1.077239
C22	H44	1.076982
C23	H45	1.078205
C24	C25	1.326442
C24	H46	1.087431
C25	H48	1.083448
C25	H47	1.081471

Total SCF energy

	Value	Units
Total Energy	-1164.99790277	Eh
Nuclear Repulsion	2415.68817686	Eh
Electronic Energy	-3580.68607963	Eh
One Electron Energy	-6387.79574861	Eh
Two Electron Energy	2807.10966898	Eh
Potential Energy	-2325.08471857	Eh
Kinetic Energy	1160.08681579	Eh
Virial Ratio	2.00423338
Dispersion correction	-0.030647307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46728	-4.38469	-0.91741
y	-6.68106	6.68446	0.00340
z	8.71480	-8.16951	0.54529
μ [Debye]			2.71270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99790277	Eh
Final Single Point Energy	-1165.02855008
Nuclear Repulsion	2415.68817686	Eh
Dispersion correction	-0.030647307	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License