pefurazoate_CONF61_gas

Title:	pefurazoate_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435531
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_CONF61_gas
O	0.064629	-1.092318	0.203793
O	-3.612659	0.270668	0.142014
O	-1.402407	-1.099474	1.895220
O	0.171064	1.276736	-2.243321
N	-0.500039	1.604569	-0.087723
N	1.776600	1.492000	-0.663543
N	3.944104	1.093816	-0.749733
C	-0.340591	0.978455	1.227800
C	-1.133986	1.677386	2.324090
C	-1.869859	1.807757	-0.557970
C	-0.654162	-0.520359	1.160723
C	0.428734	1.426304	-1.076154
C	-0.765878	3.145381	2.476412
C	-2.658948	0.561845	-0.770444
C	-0.150735	-2.484465	-0.053948
C	0.834317	-2.914813	-1.117366
C	-2.623504	-0.406310	-1.719848
C	2.298591	-2.871367	-0.669756
C	2.361041	2.291581	0.296838
C	2.792828	0.809475	-1.269523
C	-3.619246	-1.358471	-1.355647
C	-4.180354	-0.891402	-0.215852
C	3.690818	2.025877	0.220505
C	2.580269	-3.801538	0.466445
C	3.009582	-3.428834	1.664765
H	0.714814	1.043480	1.502789
H	-2.206962	1.558581	2.168496
H	-0.924532	1.152890	3.257165
H	-1.817854	2.372524	-1.486344
H	-2.385777	2.443972	0.161666
H	-0.949009	3.719150	1.567049
H	-1.347291	3.604967	3.274768
H	0.287397	3.267083	2.735749
H	-1.179737	-2.626216	-0.391811
H	-0.014004	-3.056938	0.866233
H	0.698996	-2.299423	-2.010980
H	0.572663	-3.936300	-1.409268
H	-1.962018	-0.429935	-2.569486
H	2.584713	-1.854458	-0.394349
H	2.925920	-3.145115	-1.523486
H	1.797697	2.990344	0.890232
H	2.608930	0.116209	-2.074761
H	-3.883913	-2.263767	-1.876052
H	-4.962118	-1.264768	0.423927
H	4.484915	2.462949	0.804438
H	2.401975	-4.857384	0.276876
H	3.193918	-4.146893	2.452205
H	3.200821	-2.388903	1.900235

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	1.432091
O1	C11	1.326466
O2	C14	1.351639
O2	C22	1.341921
O3	C11	1.197802
O4	C12	1.204593
N5	C8	1.465620
N5	C10	1.462472
N5	C12	1.367989
N6	C20	1.365932
N6	C12	1.411137
N6	C19	1.379577
N7	C23	1.369034
N7	C20	1.294785
C8	C9	1.523099
C8	C11	1.532733
C8	H26	1.092578
C9	C13	1.521090
C9	H28	1.090686
C9	H27	1.090689
C10	C14	1.490001
C10	H29	1.087908
C10	H30	1.090329
C13	H31	1.090729
C13	H32	1.089327
C13	H33	1.091538
C14	C17	1.356447
C15	H35	1.092316
C15	H34	1.092287
C15	C16	1.512080
C16	C18	1.531777
C16	H36	1.093418
C16	H37	1.094123
C17	H38	1.077036
C17	C21	1.425046
C18	H39	1.091705
C18	H40	1.094228
C18	C24	1.495163
C19	C23	1.358209
C19	H41	1.075984
C20	H42	1.078353
C21	C22	1.353561
C21	H43	1.077233
C22	H44	1.076975
C23	H45	1.078239
C24	C25	1.326344
C24	H46	1.087445
C25	H48	1.083270
C25	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-1164.99807743	Eh
Nuclear Repulsion	2410.33732832	Eh
Electronic Energy	-3575.33540575	Eh
One Electron Energy	-6377.06375547	Eh
Two Electron Energy	2801.72834972	Eh
Potential Energy	-2325.08453038	Eh
Kinetic Energy	1160.08645295	Eh
Virial Ratio	2.00423384
Dispersion correction	-0.030465347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52776	-4.47589	-0.94813
y	-6.63844	6.67036	0.03192
z	8.01266	-7.48227	0.53039
μ [Debye]			2.76260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99807743	Eh
Final Single Point Energy	-1165.02854278
Nuclear Repulsion	2410.33732832	Eh
Dispersion correction	-0.030465347	Eh

Report data

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