pefurazoate_CONF353_gas

Title:	pefurazoate_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211215
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_CONF353_gas
O	1.868318	-2.120248	1.439168
O	-2.739413	1.466159	-0.127711
O	1.507415	-1.590103	-0.703761
O	1.115059	2.569903	0.655964
N	0.130675	0.643261	-0.058525
N	0.358907	2.467835	-1.487799
N	0.412310	2.693310	-3.679414
C	0.668923	-0.137537	1.038792
C	-0.348485	-0.473334	2.137343
C	-0.917451	0.048526	-0.892003
C	1.379037	-1.361918	0.468395
C	0.572212	1.921480	-0.201769
C	-0.913745	0.766589	2.812457
C	-2.063430	0.949292	-1.175340
C	2.564653	-3.320567	1.082845
C	1.614122	-4.465622	0.787194
C	-2.623305	1.364437	-2.335809
C	0.650989	-4.786146	1.934018
C	-0.080420	3.740927	-1.756612
C	0.652580	1.890308	-2.691749
C	-3.722470	2.197660	-1.973369
C	-3.737989	2.223798	-0.622520
C	-0.058795	3.846758	-3.111004
C	1.360348	-5.213458	3.179592
C	1.379186	-4.532608	4.317824
H	1.445577	0.473611	1.507693
H	-1.161509	-1.085508	1.735566
H	0.152921	-1.093012	2.881393
H	-1.276572	-0.832087	-0.355386
H	-0.531733	-0.328105	-1.838644
H	-0.119778	1.380992	3.236894
H	-1.478391	1.387093	2.120780
H	-1.585545	0.481134	3.621870
H	3.180498	-3.545354	1.952893
H	3.221390	-3.136724	0.231150
H	2.229540	-5.343913	0.567765
H	1.051782	-4.257703	-0.125162
H	-2.275226	1.135526	-3.329579
H	-0.017298	-5.587142	1.604649
H	0.013236	-3.924369	2.145289
H	-0.376697	4.419986	-0.976649
H	1.080096	0.901208	-2.763678
H	-4.398740	2.712858	-2.634261
H	-4.370374	2.716764	0.096911
H	-0.353815	4.691389	-3.712233
H	1.911368	-6.148872	3.117227
H	1.920007	-4.887552	5.184732
H	0.851953	-3.592044	4.425897

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	1.432695
O1	C11	1.325466
O2	C14	1.349678
O2	C22	1.347593
O3	C11	1.201041
O4	C12	1.204509
N5	C10	1.465252
N5	C8	1.450331
N5	C12	1.359896
N6	C12	1.413462
N6	C19	1.373329
N6	C20	1.367215
N7	C23	1.369479
N7	C20	1.295386
C8	C9	1.534501
C8	C11	1.526016
C8	H26	1.093875
C9	C13	1.520759
C9	H27	1.094162
C9	H28	1.090422
C10	C14	1.484900
C10	H29	1.091973
C10	H30	1.089384
C13	H31	1.089964
C13	H33	1.089931
C13	H32	1.087321
C14	C17	1.353696
C15	C16	1.517257
C15	H35	1.091094
C15	H34	1.089393
C16	C18	1.531524
C16	H36	1.094661
C16	H37	1.091719
C17	C21	1.426109
C17	H38	1.077561
C18	C24	1.495741
C18	H39	1.093931
C18	H40	1.092714
C19	C23	1.358693
C19	H41	1.075753
C20	H42	1.079936
C21	C22	1.351191
C21	H43	1.076823
C22	H44	1.077268
C23	H45	1.077921
C24	C25	1.326455
C24	H46	1.087434
C25	H48	1.083658
C25	H47	1.081666

Total SCF energy

	Value	Units
Total Energy	-1164.99723242	Eh
Nuclear Repulsion	2305.57876365	Eh
Electronic Energy	-3470.57599607	Eh
One Electron Energy	-6167.61472225	Eh
Two Electron Energy	2697.03872618	Eh
Potential Energy	-2325.08000936	Eh
Kinetic Energy	1160.08277694	Eh
Virial Ratio	2.00423630
Dispersion correction	-0.027882312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56526	-0.19560	-0.76085
y	-21.89356	20.43893	-1.45463
z	17.41153	-16.34794	1.06358
μ [Debye]			4.97183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99723242	Eh
Final Single Point Energy	-1165.02511473
Nuclear Repulsion	2305.57876365	Eh
Dispersion correction	-0.027882312	Eh

Report data

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