pefurazoate_CONF132_gas

Title:	pefurazoate_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435618
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF132_gas
O	0.388272	-0.733005	0.489631
O	-3.334949	0.038106	0.247844
O	-0.966679	-0.642018	2.269744
O	0.306215	1.075405	-2.286639
N	-0.472436	1.743348	-0.246684
N	1.814438	1.812955	-0.762088
N	3.521684	2.966170	0.026673
C	-0.274709	1.408014	1.166144
C	-1.195034	2.178676	2.103289
C	-1.840771	1.665379	-0.758073
C	-0.360138	-0.106035	1.386994
C	0.502975	1.486914	-1.172617
C	-1.037336	3.686203	1.976202
C	-2.453734	0.306997	-0.742132
C	0.386396	-2.162401	0.481218
C	1.186045	-2.605328	-0.725228
C	-2.309919	-0.785102	-1.533495
C	1.211147	-4.128505	-0.863493
C	2.950853	1.158193	-1.173146
C	2.231318	2.906921	-0.051276
C	-3.156350	-1.791605	-0.983752
C	-3.747545	-1.230109	0.096918
C	3.983975	1.874891	-0.660247
C	1.917721	-4.805717	0.268310
C	1.373354	-5.692475	1.090432
H	0.749886	1.678160	1.433912
H	-2.235437	1.881879	1.964726
H	-0.946601	1.872793	3.120279
H	-1.832489	2.048292	-1.776319
H	-2.459668	2.349552	-0.176259
H	-0.018631	4.001313	2.209519
H	-1.271752	4.048503	0.974417
H	-1.699286	4.200269	2.672060
H	-0.642796	-2.525826	0.420006
H	0.817983	-2.540560	1.410733
H	2.209600	-2.225558	-0.648637
H	0.752963	-2.164017	-1.626348
H	-1.672197	-0.855743	-2.398548
H	1.714330	-4.379138	-1.802040
H	0.190916	-4.513395	-0.950114
H	2.908563	0.263563	-1.768450
H	1.537055	3.632359	0.344497
H	-3.309113	-2.793426	-1.349200
H	-4.455929	-1.596910	0.820583
H	5.038573	1.669685	-0.747943
H	2.958570	-4.526015	0.411793
H	1.939613	-6.145631	1.892493
H	0.339714	-6.001882	0.992305

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	1.429422
O1	C11	1.326073
O2	C22	1.342156
O2	C14	1.352366
O3	C11	1.197672
O4	C12	1.203785
N5	C8	1.465479
N5	C10	1.462853
N5	C12	1.369137
N6	C12	1.412364
N6	C19	1.374453
N6	C20	1.369600
N7	C23	1.369840
N7	C20	1.294075
C8	C9	1.522878
C8	C11	1.532455
C8	H26	1.092920
C9	H27	1.090746
C9	C13	1.521071
C9	H28	1.090666
C10	H29	1.087895
C10	H30	1.090703
C10	C14	1.490362
C13	H31	1.091554
C13	H33	1.089339
C13	H32	1.090773
C14	C17	1.356325
C15	H35	1.092369
C15	C16	1.513649
C15	H34	1.093188
C16	C18	1.529646
C16	H37	1.092855
C16	H36	1.094421
C17	H38	1.077031
C17	C21	1.425381
C18	C24	1.496276
C18	H39	1.094020
C18	H40	1.093853
C19	C23	1.357963
C19	H41	1.075425
C20	H42	1.079304
C21	C22	1.353749
C21	H43	1.077281
C22	H44	1.077052
C23	H45	1.077950
C24	C25	1.326107
C24	H46	1.087284
C25	H47	1.081342
C25	H48	1.083408

Total SCF energy

	Value	Units
Total Energy	-1164.99724746	Eh
Nuclear Repulsion	2375.60310382	Eh
Electronic Energy	-3540.60035128	Eh
One Electron Energy	-6307.43617042	Eh
Two Electron Energy	2766.83581914	Eh
Potential Energy	-2325.07637860	Eh
Kinetic Energy	1160.07913114	Eh
Virial Ratio	2.00423947
Dispersion correction	-0.029354243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33333	-1.11551	-0.78218
y	-11.48083	10.78060	-0.70023
z	4.96109	-4.96051	0.00058
μ [Debye]			2.66845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99724746	Eh
Final Single Point Energy	-1165.02660171
Nuclear Repulsion	2375.60310382	Eh
Dispersion correction	-0.029354243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License