pefurazoate_CONF142_gas

Title:	pefurazoate_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211296
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_CONF142_gas
O	0.784366	-0.753908	0.952240
O	-3.056880	-0.186147	0.252540
O	-0.864392	-0.698808	2.474103
O	0.686761	0.948877	-2.035991
N	-0.278311	1.605680	-0.078342
N	2.043507	1.742532	-0.403733
N	4.226224	1.635588	-0.115517
C	-0.180652	1.344444	1.359061
C	-1.223608	2.090776	2.180037
C	-1.597869	1.501076	-0.701279
C	-0.170617	-0.158420	1.661676
C	0.778262	1.377922	-0.913640
C	-1.141713	3.599532	2.001052
C	-2.198593	0.140267	-0.740205
C	1.059665	-2.142414	1.176739
C	0.389084	-3.029589	0.148900
C	-2.086106	-0.896506	-1.606193
C	0.885688	-2.794121	-1.268590
C	2.394042	2.847457	0.343055
C	3.199291	1.062539	-0.657672
C	-2.929101	-1.930356	-1.104800
C	-3.486452	-1.438744	0.026169
C	3.740369	2.756461	0.501440
C	0.284704	-3.678961	-2.314303
C	-0.615516	-4.636367	-2.128162
H	0.796514	1.701384	1.694643
H	-2.228887	1.724708	1.969309
H	-1.045023	1.842577	3.226983
H	-1.509363	1.878345	-1.717619
H	-2.271319	2.181104	-0.178637
H	-0.160400	3.981499	2.288784
H	-1.324162	3.911071	0.971825
H	-1.878451	4.100136	2.628107
H	0.754030	-2.423605	2.184940
H	2.146055	-2.228243	1.112610
H	-0.694183	-2.898096	0.205006
H	0.592277	-4.064161	0.442969
H	-1.473810	-0.920631	-2.491778
H	1.974992	-2.922720	-1.300681
H	0.713331	-1.754329	-1.560867
H	1.679838	3.597044	0.637346
H	3.205263	0.149261	-1.231114
H	-3.086701	-2.905408	-1.533809
H	-4.178068	-1.848064	0.743357
H	4.390749	3.443582	1.018591
H	0.642345	-3.498499	-3.323767
H	-0.983758	-5.225167	-2.957225
H	-1.018407	-4.878316	-1.153006

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	1.433227
O1	C11	1.330375
O2	C14	1.352311
O2	C22	1.343419
O3	C11	1.197239
O4	C12	1.205041
N5	C8	1.464209
N5	C10	1.462951
N5	C12	1.365995
N6	C12	1.412016
N6	C19	1.378922
N6	C20	1.364812
N7	C23	1.368593
N7	C20	1.294955
C8	C11	1.533061
C8	C9	1.522751
C8	H26	1.093103
C9	C13	1.521541
C9	H28	1.090684
C9	H27	1.090412
C10	C14	1.488014
C10	H30	1.090471
C10	H29	1.087710
C13	H31	1.091633
C13	H32	1.090712
C13	H33	1.089305
C14	C17	1.355539
C15	C16	1.514335
C15	H35	1.091660
C15	H34	1.090390
C16	C18	1.520309
C16	H37	1.094579
C16	H36	1.092660
C17	C21	1.425090
C17	H38	1.076917
C18	C24	1.495874
C18	H39	1.097338
C18	H40	1.093755
C19	C23	1.358662
C19	H41	1.076371
C20	H42	1.078401
C21	C22	1.353297
C21	H43	1.076853
C22	H44	1.077142
C23	H45	1.078228
C24	C25	1.327279
C24	H46	1.086044
C25	H48	1.082492
C25	H47	1.081496

Total SCF energy

	Value	Units
Total Energy	-1164.99679989	Eh
Nuclear Repulsion	2421.46798127	Eh
Electronic Energy	-3586.46478115	Eh
One Electron Energy	-6399.27016810	Eh
Two Electron Energy	2812.80538695	Eh
Potential Energy	-2325.07793312	Eh
Kinetic Energy	1160.08113324	Eh
Virial Ratio	2.00423735
Dispersion correction	-0.031593035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96134	3.94766	-1.01368
y	-6.84077	7.00654	0.16578
z	1.89801	-1.38925	0.50876
μ [Debye]			2.91352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99679989	Eh
Final Single Point Energy	-1165.02839292
Nuclear Repulsion	2421.46798127	Eh
Dispersion correction	-0.031593035	Eh

Report data

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