pefurazoate_CONF146_gas

Title:	pefurazoate_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435613
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_CONF146_gas
O	-0.292794	-1.129689	0.469547
O	-3.190764	-0.124846	-0.031216
O	-1.082892	-0.922843	2.554580
O	0.594312	0.913584	-2.025965
N	-0.381723	1.473518	-0.043080
N	1.954943	1.343315	-0.265072
N	4.123836	1.034258	-0.005589
C	-0.402317	1.054776	1.356314
C	-1.341902	1.890462	2.223137
C	-1.662547	1.617161	-0.735216
C	-0.663906	-0.444079	1.538380
C	0.680568	1.199098	-0.859798
C	-1.010615	3.374341	2.198880
C	-2.396050	0.354922	-1.014200
C	-0.424032	-2.555523	0.477985
C	0.801127	-3.235267	1.059054
C	-2.432191	-0.477116	-2.081317
C	2.131571	-2.779888	0.451675
C	2.385593	2.301346	0.631104
C	3.062540	0.626072	-0.625173
C	-3.309540	-1.544071	-1.726183
C	-3.732597	-1.276609	-0.469482
C	3.718598	2.085124	0.771741
C	2.170226	-2.857692	-1.042414
C	2.950862	-3.674633	-1.737651
H	0.602572	1.200515	1.762916
H	-2.382793	1.720393	1.941903
H	-1.255695	1.515262	3.242302
H	-1.474259	2.126813	-1.677468
H	-2.289597	2.287013	-0.145100
H	-1.069644	3.802321	1.197434
H	-1.700483	3.930419	2.832657
H	-0.004344	3.562013	2.578243
H	-0.565780	-2.822602	-0.568370
H	-1.322514	-2.847271	1.023143
H	0.675681	-4.308770	0.891728
H	0.826145	-3.090572	2.141242
H	-1.883586	-0.350962	-2.999283
H	2.934277	-3.389307	0.872313
H	2.340519	-1.753080	0.765766
H	1.731891	3.056254	1.031637
H	3.011909	-0.186876	-1.332648
H	-3.588528	-2.392141	-2.329127
H	-4.402404	-1.782484	0.205656
H	4.414549	2.636889	1.383145
H	1.507692	-2.187027	-1.584434
H	2.939155	-3.687982	-2.819057
H	3.637759	-4.357680	-1.252062

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	1.322947
O1	C15	1.431886
O2	C14	1.352037
O2	C22	1.346187
O3	C11	1.198927
O4	C12	1.203704
N5	C8	1.460847
N5	C10	1.462941
N5	C12	1.367771
N6	C19	1.380730
N6	C20	1.367802
N6	C12	1.413693
N7	C20	1.294932
N7	C23	1.368495
C8	C9	1.527276
C8	C11	1.532365
C8	H26	1.093786
C9	C13	1.520604
C9	H28	1.089451
C9	H27	1.091545
C10	C14	1.486306
C10	H29	1.087675
C10	H30	1.090931
C13	H32	1.089410
C13	H31	1.090663
C13	H33	1.091659
C14	C17	1.353637
C15	H35	1.090681
C15	H34	1.089166
C15	C16	1.516808
C16	C18	1.531783
C16	H37	1.092105
C16	H36	1.093683
C17	H38	1.076821
C17	C21	1.426273
C18	H40	1.093914
C18	H39	1.092092
C18	C24	1.496613
C19	H41	1.075936
C19	C23	1.357731
C20	H42	1.078874
C21	C22	1.352705
C21	H43	1.077311
C22	H44	1.077201
C23	H45	1.078243
C24	H46	1.087441
C24	C25	1.326703
C25	H47	1.081552
C25	H48	1.083595

Total SCF energy

	Value	Units
Total Energy	-1164.99633530	Eh
Nuclear Repulsion	2424.54055190	Eh
Electronic Energy	-3589.53688720	Eh
One Electron Energy	-6405.38417781	Eh
Two Electron Energy	2815.84729061	Eh
Potential Energy	-2325.08136432	Eh
Kinetic Energy	1160.08502903	Eh
Virial Ratio	2.00423357
Dispersion correction	-0.030980337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90553	-2.17591	-1.27038
y	-5.24634	5.35824	0.11190
z	5.27144	-4.93450	0.33695
μ [Debye]			3.35278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9963353	Eh
Final Single Point Energy	-1165.02731563
Nuclear Repulsion	2424.5405519	Eh
Dispersion correction	-0.030980337	Eh

Report data

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