pefurazoate_CONF75_gas

Title:	pefurazoate_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211122
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_CONF75_gas
O	-0.090764	-0.996764	0.583479
O	-3.718218	0.472331	-0.176218
O	-1.815484	-0.654283	1.967923
O	0.348812	0.814221	-2.251431
N	-0.512888	1.603329	-0.289857
N	1.796981	1.313622	-0.581333
N	3.567267	2.180357	0.411133
C	-0.525258	1.234521	1.130060
C	-1.378505	2.171805	1.976218
C	-1.814345	1.769051	-0.936240
C	-0.920310	-0.238276	1.289350
C	0.497550	1.192606	-1.118278
C	-1.048048	2.080652	3.460237
C	-2.649436	0.536416	-1.000576
C	-0.353818	-2.400079	0.502026
C	0.750839	-3.022028	-0.322655
C	-2.563865	-0.605671	-1.728085
C	2.118618	-2.986634	0.360497
C	2.868932	0.532585	-0.944428
C	2.292412	2.302100	0.228495
C	-3.651556	-1.426334	-1.310586
C	-4.310367	-0.716714	-0.364925
C	3.939140	1.074367	-0.307378
C	3.186354	-3.604177	-0.484487
C	4.319806	-3.009227	-0.831920
H	0.499472	1.304260	1.500089
H	-1.191958	3.192499	1.631526
H	-2.440287	1.971272	1.827657
H	-1.636261	2.148101	-1.940550
H	-2.359605	2.548031	-0.403111
H	-1.261813	1.092719	3.862715
H	0.002627	2.306879	3.650411
H	-1.642716	2.797994	4.024477
H	-1.330381	-2.552113	0.036673
H	-0.389595	-2.832283	1.505898
H	0.800082	-2.528321	-1.297331
H	0.469663	-4.060587	-0.521005
H	-1.813495	-0.826128	-2.468675
H	2.048176	-3.531958	1.308870
H	2.395894	-1.960757	0.611968
H	2.765079	-0.315189	-1.599236
H	1.670440	3.095204	0.615179
H	-3.909731	-2.408186	-1.670906
H	-5.181996	-0.923137	0.233028
H	4.962763	0.736216	-0.328906
H	2.996956	-4.616726	-0.832280
H	5.057538	-3.505127	-1.447735
H	4.554651	-2.003281	-0.504919

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	1.430079
O1	C11	1.327292
O2	C14	1.351284
O2	C22	1.341670
O3	C11	1.197856
O4	C12	1.203883
N5	C8	1.467084
N5	C10	1.462554
N5	C12	1.369657
N6	C12	1.411197
N6	C19	1.375113
N6	C20	1.370533
N7	C23	1.370314
N7	C20	1.293612
C8	C11	1.533157
C8	C9	1.523980
C8	H26	1.091722
C9	C13	1.523097
C9	H27	1.093357
C9	H28	1.090718
C10	C14	1.490270
C10	H30	1.090112
C10	H29	1.088132
C13	H32	1.091450
C13	H33	1.089301
C13	H31	1.087978
C14	C17	1.356818
C15	C16	1.512345
C15	H35	1.093544
C15	H34	1.092402
C16	C18	1.529303
C16	H37	1.094078
C16	H36	1.093693
C17	C21	1.425084
C17	H38	1.077093
C18	C24	1.495131
C18	H39	1.096244
C18	H40	1.092036
C19	C23	1.358199
C19	H41	1.076234
C20	H42	1.079531
C21	C22	1.353465
C21	H43	1.077273
C22	H44	1.076984
C23	H45	1.078246
C24	C25	1.326419
C24	H46	1.087238
C25	H48	1.083517
C25	H47	1.081385

Total SCF energy

	Value	Units
Total Energy	-1164.99735993	Eh
Nuclear Repulsion	2397.84708604	Eh
Electronic Energy	-3562.84444597	Eh
One Electron Energy	-6351.93894508	Eh
Two Electron Energy	2789.09449911	Eh
Potential Energy	-2325.07590211	Eh
Kinetic Energy	1160.07854218	Eh
Virial Ratio	2.00424007
Dispersion correction	-0.030190740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84146	-5.75014	-0.90868
y	-9.74783	9.14667	-0.60116
z	7.40185	-7.26487	0.13698
μ [Debye]			2.79119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99735993	Eh
Final Single Point Energy	-1165.02755067
Nuclear Repulsion	2397.84708604	Eh
Dispersion correction	-0.030190740	Eh

Report data

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