pefurazoate_CONF65_gas

Title:	pefurazoate_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435524
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_CONF65_gas
O	-0.106662	-1.100810	0.551532
O	-3.701915	0.366197	-0.058419
O	-1.756050	-0.888454	2.050464
O	0.346992	0.931071	-2.101871
N	-0.522768	1.556013	-0.086468
N	1.791603	1.300589	-0.397899
N	3.566098	2.095352	0.645686
C	-0.537673	1.075928	1.299011
C	-1.414874	1.917111	2.216330
C	-1.823600	1.750060	-0.726876
C	-0.906759	-0.410538	1.354438
C	0.492651	1.219101	-0.942279
C	-0.994729	3.378388	2.260734
C	-2.643415	0.515683	-0.885716
C	-0.354328	-2.499790	0.386663
C	0.729322	-3.052906	-0.511475
C	-2.554075	-0.556849	-1.711669
C	2.115300	-3.060575	0.134765
C	2.863954	0.554628	-0.828271
C	2.289629	2.226215	0.481489
C	-3.628195	-1.423740	-1.357167
C	-4.283916	-0.808169	-0.345618
C	3.936772	1.049671	-0.158723
C	3.161591	-3.607385	-0.782749
C	4.290685	-2.989735	-1.103782
H	0.482751	1.135341	1.684528
H	-2.467515	1.821996	1.947104
H	-1.339059	1.488188	3.216294
H	-1.645073	2.200162	-1.701081
H	-2.383180	2.483987	-0.146321
H	-1.640476	3.941681	2.933224
H	0.026746	3.489108	2.629164
H	-1.045064	3.857995	1.282351
H	-1.343836	-2.633953	-0.055958
H	-0.352812	-2.996903	1.360631
H	0.749709	-2.489843	-1.448805
H	0.446618	-4.076009	-0.776694
H	-1.808461	-0.703262	-2.474991
H	2.072692	-3.676106	1.040852
H	2.395678	-2.055054	0.455582
H	2.757771	-0.239288	-1.547024
H	1.667262	2.984963	0.930507
H	-3.879714	-2.372932	-1.800221
H	-5.146325	-1.076688	0.240961
H	4.961296	0.717893	-0.212615
H	2.959460	-4.586376	-1.210406
H	5.011809	-3.434940	-1.775454
H	4.539490	-2.016264	-0.698267

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	C11	1.327136
O1	C15	1.430268
O2	C14	1.351735
O2	C22	1.341769
O3	C11	1.197560
O4	C12	1.203674
N5	C8	1.466375
N5	C10	1.462854
N5	C12	1.370036
N6	C19	1.375360
N6	C12	1.410768
N6	C20	1.370451
N7	C23	1.370373
N7	C20	1.293622
C8	C9	1.522677
C8	C11	1.532605
C8	H26	1.092437
C9	C13	1.521126
C9	H28	1.090711
C9	H27	1.090680
C10	C14	1.490306
C10	H29	1.087906
C10	H30	1.090331
C13	H31	1.089280
C13	H33	1.090775
C13	H32	1.091518
C14	C17	1.356652
C15	H34	1.092263
C15	H35	1.093498
C15	C16	1.512246
C16	H37	1.094076
C16	C18	1.529255
C16	H36	1.093638
C17	C21	1.425098
C17	H38	1.077050
C18	H40	1.092066
C18	H39	1.096215
C18	C24	1.495178
C19	H41	1.076189
C19	C23	1.358050
C20	H42	1.079192
C21	C22	1.353562
C21	H43	1.077276
C22	H44	1.076999
C23	H45	1.078253
C24	C25	1.326426
C24	H46	1.087277
C25	H47	1.081374
C25	H48	1.083509

Total SCF energy

	Value	Units
Total Energy	-1164.99783986	Eh
Nuclear Repulsion	2401.17804871	Eh
Electronic Energy	-3566.17588857	Eh
One Electron Energy	-6358.53357907	Eh
Two Electron Energy	2792.35769049	Eh
Potential Energy	-2325.08059801	Eh
Kinetic Energy	1160.08275815	Eh
Virial Ratio	2.00423684
Dispersion correction	-0.030598405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77336	-5.70498	-0.93162
y	-7.28764	6.71240	-0.57524
z	3.73118	-3.67848	0.05270
μ [Debye]			2.78625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99783986	Eh
Final Single Point Energy	-1165.02843826
Nuclear Repulsion	2401.17804871	Eh
Dispersion correction	-0.030598405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License