pefurazoate_CONF1065_gas

Title:	pefurazoate_CONF1065_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211322
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_CONF1065_gas
O	0.253156	-1.773300	0.435630
O	-2.601247	0.244215	-1.631241
O	0.198793	-0.817571	-1.580760
O	-0.355843	3.891073	-0.553323
N	-0.269762	1.643174	-0.215116
N	1.532237	2.810040	-1.181915
N	3.515555	3.603749	-1.731501
C	0.554414	0.581944	0.346343
C	0.472883	0.515670	1.874985
C	-1.688872	1.629095	0.133798
C	0.291083	-0.737296	-0.386917
C	0.234991	2.843205	-0.626846
C	0.823964	1.845337	2.527422
C	-2.369183	0.389524	-0.312797
C	0.013782	-3.066092	-0.129330
C	-0.301013	-4.018354	1.002515
C	-2.826819	-0.697768	0.356762
C	0.826783	-4.179772	2.022408
C	2.103499	1.880710	-2.029827
C	2.432662	3.834062	-1.062210
C	-3.366609	-1.576170	-0.628062
C	-3.191219	-0.945929	-1.813316
C	3.318501	2.396540	-2.348206
C	0.495523	-5.207626	3.056730
C	0.361992	-4.966185	4.353600
H	1.595399	0.817261	0.108006
H	-0.509968	0.175117	2.207112
H	1.177187	-0.245022	2.213982
H	-2.152888	2.501947	-0.322412
H	-1.830339	1.736192	1.212731
H	0.853826	1.742128	3.611571
H	1.806286	2.198652	2.208103
H	0.103587	2.631217	2.298443
H	0.899723	-3.389027	-0.684143
H	-0.819296	-3.011245	-0.832276
H	-0.529505	-4.989063	0.552209
H	-1.214474	-3.696667	1.509687
H	-2.782178	-0.856985	1.421883
H	1.037538	-3.223804	2.505775
H	1.742169	-4.474609	1.496976
H	1.584606	0.992783	-2.348042
H	2.226021	4.705053	-0.460699
H	-3.825904	-2.537833	-0.471778
H	-3.435477	-1.213311	-2.827835
H	4.062715	1.968766	-3.000580
H	0.340680	-6.219903	2.692309
H	0.109827	-5.749362	5.055296
H	0.502529	-3.973903	4.764957

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	1.431010
O1	C11	1.323377
O2	C14	1.346575
O2	C22	1.340769
O3	C11	1.200093
O4	C12	1.205204
N5	C10	1.461442
N5	C8	1.456266
N5	C12	1.365420
N6	C12	1.411400
N6	C19	1.381647
N6	C20	1.368837
N7	C23	1.369857
N7	C20	1.293697
C8	C9	1.532249
C8	C11	1.532125
C8	H26	1.093539
C9	C13	1.522152
C9	H27	1.091916
C9	H28	1.090695
C10	C14	1.482837
C10	H30	1.093425
C10	H29	1.088719
C13	H32	1.091674
C13	H33	1.090404
C13	H31	1.089460
C14	C17	1.356445
C15	C16	1.512274
C15	H34	1.094073
C15	H35	1.091403
C16	C18	1.529105
C16	H36	1.094194
C16	H37	1.093214
C17	C21	1.425778
C17	H38	1.077880
C18	C24	1.495339
C18	H40	1.095874
C18	H39	1.091758
C19	C23	1.357820
C19	H41	1.076534
C20	H42	1.078490
C21	C22	1.353807
C21	H43	1.077113
C22	H44	1.077220
C23	H45	1.078164
C24	C25	1.325894
C24	H46	1.086961
C25	H48	1.083323
C25	H47	1.081356

Total SCF energy

	Value	Units
Total Energy	-1164.99792349	Eh
Nuclear Repulsion	2320.96945298	Eh
Electronic Energy	-3485.96737647	Eh
One Electron Energy	-6197.89832269	Eh
Two Electron Energy	2711.93094623	Eh
Potential Energy	-2325.07689980	Eh
Kinetic Energy	1160.07897631	Eh
Virial Ratio	2.00424018
Dispersion correction	-0.027747327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49617	-1.42254	-0.92636
y	-22.51644	20.17370	-2.34274
z	21.29570	-19.99421	1.30149
μ [Debye]			7.20744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99792349	Eh
Final Single Point Energy	-1165.02567082
Nuclear Repulsion	2320.96945298	Eh
Dispersion correction	-0.027747327	Eh

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