pefurazoate_CONF587_gas

Title:	pefurazoate_CONF587_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211154
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_CONF587_gas
O	0.161606	-0.893564	1.039504
O	-1.607466	-0.400614	-1.826557
O	-1.227761	-0.350383	2.704928
O	-0.209798	2.964866	-1.790548
N	-0.534782	1.652017	0.039570
N	1.623786	2.312399	-0.629601
N	3.678117	1.551671	-0.368509
C	-0.164713	1.405507	1.428449
C	-0.788994	2.405127	2.401486
C	-1.939195	1.454985	-0.303818
C	-0.492782	-0.038052	1.811143
C	0.226530	2.347526	-0.853831
C	-0.463373	3.847331	2.042315
C	-2.236927	0.062577	-0.730071
C	-0.095015	-2.289539	1.220006
C	0.674242	-3.044223	0.158685
C	-3.072832	-0.885146	-0.240930
C	0.354743	-4.538081	0.206342
C	2.468748	3.368153	-0.886404
C	2.422852	1.236269	-0.339202
C	-2.944247	-2.013831	-1.105168
C	-2.037819	-1.656543	-2.043627
C	3.721405	2.880111	-0.696981
C	1.066775	-5.297153	-0.866979
C	1.942124	-6.271005	-0.660363
H	0.917807	1.510612	1.515830
H	-1.869297	2.265712	2.473947
H	-0.402920	2.176297	3.396543
H	-2.207529	2.162840	-1.087664
H	-2.567117	1.689802	0.556549
H	-0.828017	4.523425	2.814737
H	0.612688	4.007873	1.950459
H	-0.925980	4.154242	1.103538
H	-1.167472	-2.474856	1.125411
H	0.210487	-2.595158	2.224522
H	1.748890	-2.894186	0.287983
H	0.412155	-2.646192	-0.825159
H	-3.695917	-0.795356	0.633851
H	-0.726445	-4.671416	0.086936
H	0.612757	-4.950530	1.185673
H	2.100761	4.338702	-1.168921
H	2.018837	0.254352	-0.149080
H	-3.459694	-2.957147	-1.035070
H	-1.625759	-2.166967	-2.898347
H	4.656481	3.409947	-0.781576
H	0.841160	-4.999372	-1.887657
H	2.433844	-6.775584	-1.480772
H	2.205765	-6.599175	0.337886

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	1.430798
O1	C11	1.324972
O2	C14	1.346495
O2	C22	1.345244
O3	C11	1.198581
O4	C12	1.203715
N5	C10	1.459148
N5	C8	1.458322
N5	C12	1.364366
N6	C12	1.415570
N6	C19	1.376417
N6	C20	1.371457
N7	C23	1.369131
N7	C20	1.294615
C8	C11	1.529035
C8	C9	1.528322
C8	H26	1.091115
C9	C13	1.521508
C9	H27	1.091669
C9	H28	1.091584
C10	C14	1.486316
C10	H30	1.090714
C10	H29	1.089714
C13	H32	1.091842
C13	H33	1.090643
C13	H31	1.089359
C14	C17	1.355055
C15	C16	1.512517
C15	H35	1.093520
C15	H34	1.092453
C16	C18	1.528386
C16	H37	1.093191
C16	H36	1.092748
C17	C21	1.427365
C17	H38	1.077747
C18	C24	1.495058
C18	H39	1.095903
C18	H40	1.093515
C19	C23	1.357651
C19	H41	1.075730
C20	H42	1.078673
C21	C22	1.352764
C21	H43	1.077239
C22	H44	1.077438
C23	H45	1.078077
C24	C25	1.325637
C24	H46	1.086904
C25	H48	1.083376
C25	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-1164.99829583	Eh
Nuclear Repulsion	2339.28998191	Eh
Electronic Energy	-3504.28827774	Eh
One Electron Energy	-6234.46507792	Eh
Two Electron Energy	2730.17680018	Eh
Potential Energy	-2325.08149083	Eh
Kinetic Energy	1160.08319501	Eh
Virial Ratio	2.00423685
Dispersion correction	-0.028349584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90395	-0.05312	-0.95706
y	-13.10556	12.59606	-0.50950
z	7.63523	-7.05965	0.57558
μ [Debye]			3.12016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99829583	Eh
Final Single Point Energy	-1165.02664541
Nuclear Repulsion	2339.28998191	Eh
Dispersion correction	-0.028349584	Eh

Report data

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