pefurazoate_CONF114_gas

Title:	pefurazoate_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211313
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_CONF114_gas
O	-0.657027	-1.960506	1.074751
O	-2.689878	0.343375	-1.861415
O	-0.379386	-1.196869	-1.004343
O	0.154704	3.534120	-0.658901
N	-0.451668	1.432967	-0.029082
N	1.777114	1.948762	-0.559165
N	3.539696	0.769286	-1.162788
C	-0.100445	0.324334	0.843252
C	-0.619600	0.504565	2.273437
C	-1.867232	1.791418	-0.106104
C	-0.424723	-1.012921	0.181350
C	0.437897	2.387357	-0.422563
C	-0.144574	1.811761	2.892047
C	-2.711333	0.656548	-0.552850
C	-0.818523	-3.299186	0.603243
C	0.463783	-3.940902	0.097275
C	-3.519183	-0.207133	0.112800
C	1.678823	-3.758534	1.014148
C	2.881296	2.709581	-0.247905
C	2.244529	0.793019	-1.126467
C	-4.013034	-1.123831	-0.860621
C	-3.465578	-0.735969	-2.036065
C	3.949775	1.953648	-0.609786
C	2.408221	-2.465043	0.819758
C	2.712710	-1.596355	1.775751
H	0.988831	0.299140	0.934417
H	-1.708017	0.433619	2.317868
H	-0.243799	-0.327956	2.867660
H	-1.963284	2.630396	-0.793283
H	-2.232519	2.144165	0.862214
H	0.944315	1.887479	2.867525
H	-0.544322	2.691022	2.385746
H	-0.450601	1.873841	3.935907
H	-1.594269	-3.330821	-0.165520
H	-1.184402	-3.839461	1.476792
H	0.698185	-3.586153	-0.907308
H	0.244601	-5.007644	-0.003296
H	-3.736679	-0.196929	1.168401
H	2.383997	-4.566880	0.797139
H	1.394066	-3.880197	2.063171
H	2.796013	3.687982	0.190752
H	1.579906	0.037005	-1.514222
H	-4.686164	-1.950000	-0.705005
H	-3.545362	-1.115434	-3.041019
H	4.995250	2.196413	-0.509504
H	2.744632	-2.255761	-0.192529
H	3.291563	-0.707913	1.559075
H	2.413016	-1.751610	2.805759

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	1.428448
O1	C11	1.322894
O2	C14	1.345689
O2	C22	1.340596
O3	C11	1.200733
O4	C12	1.204624
N5	C10	1.462273
N5	C8	1.453751
N5	C12	1.362723
N6	C12	1.415813
N6	C19	1.376570
N6	C20	1.369690
N7	C23	1.369923
N7	C20	1.295894
C8	C9	1.532134
C8	C11	1.526932
C8	H26	1.093375
C9	C13	1.522199
C9	H27	1.091631
C9	H28	1.089687
C10	C14	1.483246
C10	H30	1.093391
C10	H29	1.088726
C13	H31	1.091794
C13	H32	1.090522
C13	H33	1.089564
C14	C17	1.357076
C15	C16	1.520563
C15	H34	1.092602
C15	H35	1.090345
C16	C18	1.533048
C16	H37	1.093661
C16	H36	1.090861
C17	C21	1.425403
C17	H38	1.077823
C18	C24	1.497641
C18	H39	1.094434
C18	H40	1.093772
C19	C23	1.357954
C19	H41	1.075622
C20	H42	1.078719
C21	C22	1.353445
C21	H43	1.076975
C22	H44	1.077168
C23	H45	1.077965
C24	C25	1.327123
C24	H46	1.087059
C25	H48	1.083899
C25	H47	1.082289

Total SCF energy

	Value	Units
Total Energy	-1164.99604818	Eh
Nuclear Repulsion	2423.38273800	Eh
Electronic Energy	-3588.37878618	Eh
One Electron Energy	-6403.41311744	Eh
Two Electron Energy	2815.03433125	Eh
Potential Energy	-2325.08199139	Eh
Kinetic Energy	1160.08594321	Eh
Virial Ratio	2.00423254
Dispersion correction	-0.031773298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22899	-3.44951	-1.22052
y	-13.21856	11.89470	-1.32386
z	16.54742	-15.02216	1.52526
μ [Debye]			5.99817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99604818	Eh
Final Single Point Energy	-1165.02782148
Nuclear Repulsion	2423.382738	Eh
Dispersion correction	-0.031773298	Eh

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