pefurazoate_CONF123_gas

Title:	pefurazoate_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211304
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_CONF123_gas
O	0.293959	-2.225995	1.408038
O	-4.184142	0.785027	-0.144164
O	-0.312264	-2.139436	-0.745798
O	-0.394897	2.351765	-1.916449
N	-0.805800	0.557827	-0.591167
N	1.332375	1.526410	-0.687923
N	3.405202	0.852191	-0.365805
C	-0.501792	-0.160885	0.633195
C	-1.586340	-0.018664	1.711394
C	-2.083710	0.327949	-1.268888
C	-0.177701	-1.620439	0.328331
C	-0.022730	1.530250	-1.117916
C	-1.771347	1.420804	2.166752
C	-3.188317	1.269471	-0.923372
C	0.734569	-3.586079	1.291018
C	2.096146	-3.710118	0.633486
C	-3.450341	2.561256	-1.242526
C	3.200464	-2.899222	1.313580
C	2.057811	2.643328	-0.348236
C	2.209238	0.478384	-0.698696
C	-4.682711	2.890917	-0.606687
C	-5.077581	1.772465	0.042517
C	3.323736	2.197871	-0.132648
C	4.535132	-3.160331	0.688322
C	5.253579	-2.254415	0.037942
H	0.402389	0.272652	1.065318
H	-2.532951	-0.439145	1.369320
H	-1.277439	-0.625075	2.563734
H	-2.396221	-0.693332	-1.057532
H	-1.897758	0.368332	-2.341713
H	-2.079733	2.082204	1.358104
H	-2.534982	1.477211	2.941493
H	-0.846941	1.819460	2.588741
H	-0.010355	-4.174510	0.751707
H	0.772796	-3.943829	2.320313
H	2.034569	-3.444126	-0.423350
H	2.356364	-4.773453	0.657026
H	-2.835022	3.198666	-1.853103
H	3.234512	-3.160750	2.377426
H	2.981643	-1.830439	1.263300
H	1.609524	3.619478	-0.288067
H	1.920583	-0.514946	-1.007358
H	-5.203624	3.833220	-0.636740
H	-5.939567	1.537140	0.644261
H	4.183463	2.770821	0.174077
H	4.910247	-4.177577	0.770807
H	6.206586	-2.510614	-0.406064
H	4.917986	-1.229335	-0.075716

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	1.434454
O1	C11	1.324737
O2	C14	1.354075
O2	C22	1.344662
O3	C11	1.200507
O4	C12	1.204595
N5	C10	1.464651
N5	C8	1.451906
N5	C12	1.355090
N6	C12	1.421696
N6	C19	1.374464
N6	C20	1.366515
N7	C23	1.368157
N7	C20	1.296487
C8	C9	1.535899
C8	C11	1.525869
C8	H26	1.091892
C9	C13	1.521068
C9	H27	1.090821
C9	H28	1.090705
C10	C14	1.491979
C10	H30	1.089570
C10	H29	1.088738
C13	H33	1.091571
C13	H32	1.089286
C13	H31	1.089249
C14	C17	1.356180
C15	C16	1.517111
C15	H34	1.091796
C15	H35	1.090364
C16	C18	1.529575
C16	H37	1.094965
C16	H36	1.091534
C17	C21	1.425378
C17	H38	1.075971
C18	C24	1.496818
C18	H39	1.096049
C18	H40	1.092112
C19	C23	1.359219
C19	H41	1.075849
C20	H42	1.079490
C21	C22	1.352155
C21	H43	1.077120
C22	H44	1.077262
C23	H45	1.077721
C24	C25	1.326591
C24	H46	1.087338
C25	H48	1.084587
C25	H47	1.082128

Total SCF energy

	Value	Units
Total Energy	-1165.00115212	Eh
Nuclear Repulsion	2315.85618179	Eh
Electronic Energy	-3480.85733391	Eh
One Electron Energy	-6188.11296045	Eh
Two Electron Energy	2707.25562654	Eh
Potential Energy	-2325.06728295	Eh
Kinetic Energy	1160.06613083	Eh
Virial Ratio	2.00425409
Dispersion correction	-0.028077899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43748	-8.48172	-1.04424
y	-10.32970	9.93803	-0.39167
z	12.09035	-10.71009	1.38026
μ [Debye]			4.51050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00115212	Eh
Final Single Point Energy	-1165.02923002
Nuclear Repulsion	2315.85618179	Eh
Dispersion correction	-0.028077899	Eh

Report data

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