pefurazoate_CONF447_gas

Title:	pefurazoate_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211188
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_CONF447_gas
O	0.465546	-0.940946	0.904914
O	-1.582955	-0.426778	-1.671316
O	-0.728375	-0.518895	2.747156
O	-0.251562	3.052312	-1.669861
N	-0.385234	1.630227	0.102944
N	1.691699	2.361989	-0.732052
N	3.766763	1.611918	-0.723084
C	0.114860	1.329213	1.438915
C	-0.452701	2.256289	2.514330
C	-1.811913	1.421009	-0.122024
C	-0.121083	-0.141915	1.785018
C	0.278888	2.389157	-0.816624
C	-0.219536	3.726158	2.199219
C	-2.127225	0.026363	-0.525784
C	0.298972	-2.352372	1.072827
C	1.009523	-3.038555	-0.073839
C	-2.899434	-0.937034	0.033057
C	0.876664	-4.563639	-0.015737
C	2.499066	3.436988	-1.028219
C	2.523327	1.282628	-0.577244
C	-2.818583	-2.065920	-0.836500
C	-2.001593	-1.693392	-1.847637
C	3.767375	2.954250	-0.993892
C	-0.525840	-5.054178	-0.202676
C	-0.947881	-5.744622	-1.253623
H	1.196608	1.473881	1.435688
H	-1.514378	2.065788	2.680608
H	0.034979	1.999529	3.456377
H	-2.148391	2.128177	-0.879445
H	-2.371182	1.649408	0.786325
H	0.836493	3.938484	2.020976
H	-0.776527	4.055784	1.321443
H	-0.538885	4.348947	3.034010
H	-0.767292	-2.584818	1.080045
H	0.717366	-2.662630	2.034745
H	2.070149	-2.774224	-0.052916
H	0.606763	-2.677626	-1.022671
H	-3.449019	-0.857566	0.956671
H	1.265091	-4.924085	0.942941
H	1.516645	-4.998246	-0.786207
H	2.098028	4.415179	-1.226386
H	2.146484	0.289586	-0.391053
H	-3.295207	-3.024539	-0.719949
H	-1.644267	-2.204831	-2.725818
H	4.685164	3.497045	-1.152353
H	-1.237022	-4.821414	0.584619
H	-1.973421	-6.076914	-1.341699
H	-0.281086	-6.012710	-2.064470

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	1.431106
O1	C11	1.325582
O2	C14	1.346778
O2	C22	1.345607
O3	C11	1.198594
O4	C12	1.203813
N5	C10	1.459382
N5	C8	1.457917
N5	C12	1.364785
N6	C12	1.415601
N6	C19	1.376655
N6	C20	1.371346
N7	C23	1.369377
N7	C20	1.294540
C8	C11	1.529599
C8	C9	1.529089
C8	H26	1.091384
C9	C13	1.521242
C9	H28	1.091426
C9	H27	1.091374
C10	C14	1.485759
C10	H30	1.090892
C10	H29	1.089491
C13	H31	1.091810
C13	H32	1.090588
C13	H33	1.089370
C14	C17	1.355265
C15	C16	1.513464
C15	H35	1.093892
C15	H34	1.091330
C16	C18	1.531962
C16	H36	1.093269
C16	H37	1.092139
C17	C21	1.427253
C17	H38	1.077693
C18	C24	1.497529
C18	H39	1.095381
C18	H40	1.091826
C19	C23	1.357506
C19	H41	1.075620
C20	H42	1.078337
C21	C22	1.352275
C21	H43	1.076896
C22	H44	1.077244
C23	H45	1.077995
C24	C25	1.326394
C24	H46	1.086182
C25	H48	1.083494
C25	H47	1.081623

Total SCF energy

	Value	Units
Total Energy	-1164.99724118	Eh
Nuclear Repulsion	2360.78547269	Eh
Electronic Energy	-3525.78271387	Eh
One Electron Energy	-6277.57499136	Eh
Two Electron Energy	2751.79227749	Eh
Potential Energy	-2325.07836396	Eh
Kinetic Energy	1160.08112278	Eh
Virial Ratio	2.00423774
Dispersion correction	-0.029448674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89887	2.15820	-0.74067
y	-12.98263	12.34976	-0.63288
z	7.28321	-6.63437	0.64883
μ [Debye]			2.97522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99724118	Eh
Final Single Point Energy	-1165.02668986
Nuclear Repulsion	2360.78547269	Eh
Dispersion correction	-0.029448674	Eh

Report data

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