pefurazoate_CONF756_gas

Title:	pefurazoate_CONF756_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435517
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_CONF756_gas
O	0.262777	-0.943947	0.760000
O	-1.766605	-0.302906	-1.857008
O	-0.944964	-0.544073	2.598936
O	-0.316975	3.091716	-1.739450
N	-0.509001	1.655607	0.015592
N	1.596482	2.360803	-0.771377
N	3.662109	1.586748	-0.721885
C	-0.035487	1.315763	1.351957
C	-0.597039	2.232404	2.439045
C	-1.937148	1.486547	-0.231336
C	-0.313129	-0.156732	1.656831
C	0.186165	2.411001	-0.883407
C	-0.327981	3.702781	2.156822
C	-2.286779	0.116098	-0.687532
C	0.046055	-2.354294	0.870065
C	0.718746	-3.014991	-0.314256
C	-3.084546	-0.846423	-0.164372
C	0.361675	-4.499069	-0.431629
C	2.423353	3.431055	-1.028208
C	2.411763	1.269272	-0.613255
C	-3.049910	-1.936508	-1.085305
C	-2.230126	-1.544659	-2.087556
C	3.684894	2.933016	-0.970064
C	0.786246	-5.317175	0.748386
C	1.761163	-6.215917	0.729846
H	1.049202	1.434697	1.367654
H	-1.664568	2.061673	2.588080
H	-0.127109	1.945629	3.381436
H	-2.249802	2.226830	-0.967107
H	-2.499614	1.696696	0.679370
H	0.734665	3.895570	1.997337
H	-0.865188	4.060937	1.277965
H	-0.646197	4.315988	2.999021
H	-1.028135	-2.555592	0.866400
H	0.452651	-2.712424	1.818873
H	1.803583	-2.904388	-0.241421
H	0.402231	-2.506518	-1.228039
H	-3.624249	-0.790859	0.766750
H	0.824127	-4.898777	-1.336416
H	-0.721139	-4.589051	-0.571264
H	2.038468	4.417017	-1.219652
H	2.020335	0.277210	-0.453230
H	-3.567810	-2.877938	-1.008683
H	-1.904687	-2.020324	-2.997875
H	4.612583	3.467543	-1.095229
H	0.251402	-5.149574	1.679104
H	2.035259	-6.776192	1.613158
H	2.321501	-6.429645	-0.172486

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	1.431140
O1	C11	1.325021
O2	C22	1.345346
O2	C14	1.346781
O3	C11	1.198670
O4	C12	1.203882
N5	C8	1.457937
N5	C10	1.459164
N5	C12	1.364579
N6	C20	1.371541
N6	C19	1.376633
N6	C12	1.415650
N7	C20	1.294587
N7	C23	1.369142
C8	C9	1.528833
C8	C11	1.529142
C8	H26	1.091303
C9	C13	1.521200
C9	H28	1.091410
C9	H27	1.091320
C10	H29	1.089555
C10	H30	1.090833
C10	C14	1.486098
C13	H32	1.090530
C13	H33	1.089304
C13	H31	1.091705
C14	C17	1.355203
C15	H35	1.092618
C15	C16	1.513820
C15	H34	1.092895
C16	H36	1.092890
C16	H37	1.092578
C16	C18	1.530936
C17	H38	1.077662
C17	C21	1.427446
C18	H39	1.091910
C18	C24	1.497329
C18	H40	1.095482
C19	C23	1.357538
C19	H41	1.075597
C20	H42	1.078430
C21	C22	1.352811
C21	H43	1.077210
C22	H44	1.077427
C23	H45	1.077957
C24	C25	1.326101
C24	H46	1.086455
C25	H48	1.083449
C25	H47	1.081331

Total SCF energy

	Value	Units
Total Energy	-1164.99718425	Eh
Nuclear Repulsion	2343.94756321	Eh
Electronic Energy	-3508.94474746	Eh
One Electron Energy	-6243.81069933	Eh
Two Electron Energy	2734.86595187	Eh
Potential Energy	-2325.07911482	Eh
Kinetic Energy	1160.08193057	Eh
Virial Ratio	2.00423699
Dispersion correction	-0.028579838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60383	-0.31316	-0.91699
y	-13.52291	12.96375	-0.55917
z	8.95339	-8.42879	0.52460
μ [Debye]			3.03821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99718425	Eh
Final Single Point Energy	-1165.02576408
Nuclear Repulsion	2343.94756321	Eh
Dispersion correction	-0.028579838	Eh

Report data

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