pefurazoate_CONF275_gas

Title:	pefurazoate_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435580
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_CONF275_gas
O	-0.355675	-1.252224	0.768516
O	-1.857774	-0.105093	-1.988373
O	-1.750784	-0.778595	2.450707
O	0.027706	3.099943	-1.333709
N	-0.634080	1.502744	0.153792
N	1.632326	1.821791	-0.363232
N	3.429603	0.544499	-0.355490
C	-0.395809	0.982808	1.495553
C	-0.938128	1.898144	2.593871
C	-2.024698	1.594226	-0.275128
C	-0.938213	-0.441918	1.636493
C	0.286557	2.214625	-0.561433
C	-0.415487	3.321975	2.479936
C	-2.500365	0.325336	-0.885378
C	-0.705595	-2.641142	0.764605
C	0.306139	-3.349498	-0.109541
C	-3.495255	-0.535730	-0.563094
C	1.725234	-3.331881	0.465546
C	2.715221	2.671255	-0.378639
C	2.134683	0.548368	-0.369422
C	-3.459352	-1.570528	-1.545780
C	-2.440846	-1.253198	-2.377349
C	3.805492	1.862134	-0.347788
C	2.729146	-3.914012	-0.478110
C	3.728433	-3.230742	-1.020957
H	0.684529	0.913410	1.639195
H	-2.029435	1.893284	2.607959
H	-0.637808	1.470165	3.552008
H	-2.116690	2.421584	-0.978480
H	-2.667868	1.834930	0.572774
H	-0.795987	3.833954	1.595641
H	-0.719383	3.909000	3.345854
H	0.675307	3.350406	2.436022
H	-1.718507	-2.749325	0.371473
H	-0.693032	-3.032158	1.785290
H	0.298650	-2.903730	-1.108121
H	-0.027456	-4.383364	-0.236251
H	-4.164275	-0.452027	0.277441
H	1.729194	-3.894508	1.405820
H	2.024268	-2.312400	0.717705
H	2.603157	3.740794	-0.405041
H	1.495002	-0.317068	-0.419591
H	-4.104738	-2.429843	-1.618178
H	-2.036486	-1.726022	-3.256914
H	4.843321	2.152231	-0.325463
H	2.600786	-4.962726	-0.733807
H	4.419609	-3.697734	-1.709875
H	3.893817	-2.181496	-0.800558

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	1.322623
O1	C15	1.432324
O2	C14	1.347142
O2	C22	1.345147
O3	C11	1.198569
O4	C12	1.202997
N5	C10	1.458136
N5	C8	1.458571
N5	C12	1.365977
N6	C20	1.368944
N6	C12	1.415873
N6	C19	1.376404
N7	C23	1.370224
N7	C20	1.295001
C8	C9	1.529135
C8	C11	1.530983
C8	H26	1.092053
C9	H27	1.091409
C9	C13	1.520996
C9	H28	1.091506
C10	C14	1.486185
C10	H29	1.089811
C10	H30	1.091120
C13	H31	1.090358
C13	H32	1.089387
C13	H33	1.092048
C14	C17	1.354661
C15	H35	1.093092
C15	H34	1.091901
C15	C16	1.513111
C16	C18	1.531296
C16	H37	1.093718
C16	H36	1.093585
C17	H38	1.077540
C17	C21	1.427504
C18	C24	1.495728
C18	H40	1.091946
C18	H39	1.095755
C19	H41	1.075718
C19	C23	1.358057
C20	H42	1.077352
C21	C22	1.352612
C21	H43	1.077120
C22	H44	1.077360
C23	H45	1.077842
C24	C25	1.326693
C24	H46	1.087041
C25	H48	1.084825
C25	H47	1.081857

Total SCF energy

	Value	Units
Total Energy	-1164.99876447	Eh
Nuclear Repulsion	2383.53951252	Eh
Electronic Energy	-3548.53827699	Eh
One Electron Energy	-6323.25365528	Eh
Two Electron Energy	2774.71537829	Eh
Potential Energy	-2325.07977686	Eh
Kinetic Energy	1160.08101240	Eh
Virial Ratio	2.00423915
Dispersion correction	-0.029668741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04952	-3.99057	-0.94104
y	-9.00917	8.61965	-0.38952
z	7.82590	-7.29424	0.53167
μ [Debye]			2.92026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99876447	Eh
Final Single Point Energy	-1165.02843321
Nuclear Repulsion	2383.53951252	Eh
Dispersion correction	-0.029668741	Eh

Report data

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