pefurazoate_CONF427_gas

Title:	pefurazoate_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211193
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_CONF427_gas
O	1.552355	-1.939612	0.954216
O	-3.091075	-0.335915	0.153688
O	1.614798	-1.322544	-1.193217
O	-0.503408	2.705891	-1.837700
N	0.003002	0.823257	-0.687523
N	1.552883	2.583876	-0.879452
N	3.747088	2.810424	-0.861210
C	0.686588	0.198264	0.428806
C	-0.185096	0.065450	1.682772
C	-1.171965	0.157293	-1.250210
C	1.325800	-1.107691	-0.048400
C	0.268582	2.061105	-1.172774
C	-0.736222	1.403602	2.151757
C	-2.491035	0.552021	-0.675215
C	2.085569	-3.235626	0.660822
C	1.684685	-4.166965	1.784719
C	-3.279164	1.646711	-0.812225
C	0.169461	-4.257735	1.993594
C	1.807738	3.901601	-0.578669
C	2.771337	1.982105	-1.058282
C	-4.431022	1.418063	-0.004144
C	-4.258803	0.199146	0.554577
C	3.161599	4.007491	-0.549126
C	-0.570600	-4.620879	0.745728
C	-1.510938	-3.879410	0.174319
H	1.522774	0.842264	0.714628
H	-0.997452	-0.644398	1.521863
H	0.435530	-0.361459	2.470928
H	-1.038243	-0.919223	-1.135590
H	-1.176989	0.346668	-2.322936
H	-1.272290	1.281562	3.092333
H	0.065353	2.124734	2.325407
H	-1.431368	1.843539	1.437506
H	3.172502	-3.164242	0.574832
H	1.697380	-3.588069	-0.295920
H	2.164142	-3.863557	2.718413
H	2.087047	-5.154947	1.542462
H	-3.057904	2.512476	-1.411731
H	-0.212275	-3.314811	2.389933
H	-0.022274	-5.012827	2.761821
H	1.018017	4.613125	-0.413568
H	2.862495	0.953051	-1.371662
H	-5.274167	2.073867	0.134520
H	-4.859919	-0.396364	1.221300
H	3.751052	4.881874	-0.325455
H	-0.292317	-5.563938	0.281376
H	-2.009921	-4.195547	-0.731591
H	-1.829902	-2.933053	0.595300

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	1.431799
O1	C11	1.322369
O2	C14	1.354828
O2	C22	1.345582
O3	C11	1.200120
O4	C12	1.205755
N5	C10	1.463104
N5	C8	1.450550
N5	C12	1.355828
N6	C12	1.417306
N6	C19	1.375435
N6	C20	1.370671
N7	C23	1.368636
N7	C20	1.295006
C8	C9	1.532939
C8	C11	1.530306
C8	H26	1.093452
C9	C13	1.521295
C9	H27	1.090733
C9	H28	1.090238
C10	C14	1.492104
C10	H29	1.090828
C10	H30	1.089325
C13	H32	1.092112
C13	H31	1.089470
C13	H33	1.089462
C14	C17	1.355826
C15	C16	1.513686
C15	H34	1.092663
C15	H35	1.090991
C16	C18	1.532244
C16	H37	1.093934
C16	H36	1.092575
C17	C21	1.425500
C17	H38	1.076063
C18	C24	1.495571
C18	H40	1.094120
C18	H39	1.091748
C19	C23	1.358317
C19	H41	1.075725
C20	H42	1.079569
C21	C22	1.351883
C21	H43	1.077126
C22	H44	1.077261
C23	H45	1.077975
C24	C25	1.326846
C24	H46	1.087393
C25	H48	1.083769
C25	H47	1.081480

Total SCF energy

	Value	Units
Total Energy	-1164.99921716	Eh
Nuclear Repulsion	2334.73162733	Eh
Electronic Energy	-3499.73084449	Eh
One Electron Energy	-6225.71243605	Eh
Two Electron Energy	2725.98159155	Eh
Potential Energy	-2325.06914382	Eh
Kinetic Energy	1160.06992666	Eh
Virial Ratio	2.00424913
Dispersion correction	-0.028894557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79738	3.87173	-0.92565
y	-17.21036	15.82954	-1.38082
z	14.78828	-13.16722	1.62105
μ [Debye]			5.90185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99921716	Eh
Final Single Point Energy	-1165.02811172
Nuclear Repulsion	2334.73162733	Eh
Dispersion correction	-0.028894557	Eh

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