pefurazoate_CONF1031_gas

Title:	pefurazoate_CONF1031_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435638
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_CONF1031_gas
O	1.207393	-1.508808	1.325254
O	-3.748298	0.232201	-0.024704
O	0.765402	-1.574118	-0.867454
O	-0.690740	2.541590	-2.302075
N	-0.487509	0.849172	-0.810995
N	1.276595	2.363650	-1.183078
N	2.931624	3.787804	-0.876449
C	0.085391	0.352622	0.425009
C	-0.890567	0.389677	1.609817
C	-1.705736	0.230782	-1.336159
C	0.703088	-1.025423	0.198858
C	-0.043782	1.940258	-1.481273
C	-1.380376	1.797017	1.915263
C	-2.991465	0.878196	-0.943125
C	1.873749	-2.776260	1.284454
C	0.899309	-3.934132	1.391547
C	-3.619331	2.017084	-1.327636
C	1.630287	-5.279323	1.385311
C	2.435320	1.616003	-1.148850
C	1.651527	3.668219	-1.035594
C	-4.834910	2.076697	-0.585764
C	-4.854845	0.966904	0.186318
C	3.433467	2.518301	-0.957905
C	2.536356	-5.460707	2.562264
C	3.847033	-5.652549	2.495427
H	0.915109	1.008625	0.700285
H	-1.734565	-0.280401	1.440009
H	-0.364084	-0.002305	2.480100
H	-1.716126	-0.812776	-1.023807
H	-1.626815	0.218428	-2.422690
H	-2.029674	1.789194	2.789909
H	-0.545640	2.465671	2.134044
H	-1.948169	2.231816	1.093712
H	2.554909	-2.761914	2.134299
H	2.471766	-2.860333	0.374320
H	0.198297	-3.907769	0.555321
H	0.310978	-3.835000	2.308230
H	-3.253546	2.727541	-2.048213
H	2.196733	-5.390062	0.456464
H	0.880145	-6.075225	1.383267
H	2.444129	0.553271	-1.319329
H	0.930837	4.470822	-1.041634
H	-5.591081	2.842583	-0.628391
H	-5.565519	0.577820	0.896292
H	4.491506	2.323724	-0.886335
H	2.059670	-5.422113	3.538686
H	4.448942	-5.780917	3.384555
H	4.368100	-5.700701	1.546736

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	1.325425
O1	C15	1.432526
O2	C14	1.354106
O2	C22	1.344903
O3	C11	1.200821
O4	C12	1.205766
N5	C8	1.449994
N5	C10	1.463653
N5	C12	1.355225
N6	C20	1.365367
N6	C19	1.379417
N6	C12	1.418301
N7	C23	1.367523
N7	C20	1.295483
C8	C11	1.526991
C8	C9	1.535460
C8	H26	1.092954
C9	H28	1.090058
C9	H27	1.090950
C9	C13	1.521123
C10	C14	1.492220
C10	H30	1.089464
C10	H29	1.089351
C13	H33	1.089213
C13	H32	1.091672
C13	H31	1.089337
C14	C17	1.356145
C15	H34	1.089230
C15	C16	1.517126
C15	H35	1.092262
C16	C18	1.530982
C16	H36	1.091507
C16	H37	1.093740
C17	C21	1.425328
C17	H38	1.076001
C18	H40	1.093699
C18	H39	1.093563
C18	C24	1.496355
C19	C23	1.359007
C19	H41	1.076355
C20	H42	1.078704
C21	C22	1.352090
C21	H43	1.077123
C22	H44	1.077268
C23	H45	1.078160
C24	C25	1.326328
C24	H46	1.087253
C25	H48	1.083441
C25	H47	1.081352

Total SCF energy

	Value	Units
Total Energy	-1165.00014108	Eh
Nuclear Repulsion	2255.94111423	Eh
Electronic Energy	-3420.94125531	Eh
One Electron Energy	-6068.02689016	Eh
Two Electron Energy	2647.08563485	Eh
Potential Energy	-2325.06920587	Eh
Kinetic Energy	1160.06906479	Eh
Virial Ratio	2.00425067
Dispersion correction	-0.025906959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52205	-4.18573	-0.66367
y	-20.44608	18.72028	-1.72580
z	16.47428	-14.98528	1.48900
μ [Debye]			6.03428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00014108	Eh
Final Single Point Energy	-1165.02604804
Nuclear Repulsion	2255.94111423	Eh
Dispersion correction	-0.025906959	Eh

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