pefurazoate_CONF478_gas

Title:	pefurazoate_CONF478_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211178
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_CONF478_gas
O	-0.286093	-1.194624	0.122282
O	-2.311248	0.010186	-2.009104
O	-1.233438	-1.072974	2.147226
O	-0.081932	3.319213	-1.423421
N	-0.601764	1.569922	-0.058211
N	1.625214	2.044807	-0.652472
N	3.507805	0.900371	-0.769556
C	-0.253402	0.911426	1.194723
C	-0.767421	1.657320	2.428473
C	-2.026211	1.734335	-0.333236
C	-0.675254	-0.558541	1.218814
C	0.253756	2.378828	-0.750620
C	-0.339494	3.116533	2.446758
C	-2.669103	0.480321	-0.798356
C	-0.555865	-2.598825	0.023532
C	0.441430	-3.445154	0.791318
C	-3.598412	-0.334159	-0.241902
C	1.895367	-3.243081	0.362455
C	2.646440	2.968068	-0.647287
C	2.216415	0.811448	-0.746443
C	-3.823332	-1.383038	-1.182208
C	-3.010327	-1.116447	-2.230231
C	3.790284	2.238341	-0.697020
C	2.821821	-4.137803	1.122025
C	3.580634	-5.083069	0.585280
H	0.836528	0.900436	1.271740
H	-1.852078	1.574183	2.517446
H	-0.369397	1.147334	3.306615
H	-2.136823	2.520208	-1.078794
H	-2.550312	2.080647	0.559795
H	0.743724	3.218992	2.355912
H	-0.793805	3.696374	1.642655
H	-0.631042	3.586238	3.385474
H	-0.497712	-2.810234	-1.044491
H	-1.576096	-2.802043	0.351928
H	0.163221	-4.490399	0.627088
H	0.331879	-3.270771	1.863986
H	-4.059311	-0.210882	0.724261
H	2.193487	-2.202745	0.528219
H	1.998465	-3.427370	-0.710814
H	2.459251	4.026509	-0.606795
H	1.639347	-0.095544	-0.828100
H	-4.499462	-2.216114	-1.087953
H	-2.838553	-1.614509	-3.170112
H	4.805685	2.599965	-0.688643
H	2.848315	-3.989804	2.198368
H	4.228176	-5.703108	1.189884
H	3.591622	-5.267211	-0.482148

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	1.433286
O1	C11	1.326058
O2	C14	1.347219
O2	C22	1.344214
O3	C11	1.199233
O4	C12	1.204023
N5	C10	1.460041
N5	C8	1.457675
N5	C12	1.365897
N6	C12	1.414956
N6	C19	1.376714
N6	C20	1.370957
N7	C23	1.369387
N7	C20	1.294654
C8	C9	1.530592
C8	C11	1.529491
C8	H26	1.092703
C9	C13	1.520776
C9	H27	1.091471
C9	H28	1.090707
C10	C14	1.483980
C10	H30	1.091842
C10	H29	1.088893
C13	H31	1.091839
C13	H32	1.090503
C13	H33	1.089408
C14	C17	1.355225
C15	C16	1.516696
C15	H35	1.090877
C15	H34	1.090298
C16	C18	1.529278
C16	H36	1.094033
C16	H37	1.092258
C17	C21	1.426503
C17	H38	1.077542
C18	C24	1.495256
C18	H39	1.094830
C18	H40	1.093846
C19	C23	1.357702
C19	H41	1.075629
C20	H42	1.078105
C21	C22	1.352923
C21	H43	1.077057
C22	H44	1.077473
C23	H45	1.077906
C24	C25	1.325677
C24	H46	1.086793
C25	H48	1.083250
C25	H47	1.081344

Total SCF energy

	Value	Units
Total Energy	-1164.99737015	Eh
Nuclear Repulsion	2353.46348183	Eh
Electronic Energy	-3518.46085198	Eh
One Electron Energy	-6263.00999267	Eh
Two Electron Energy	2744.54914069	Eh
Potential Energy	-2325.07716713	Eh
Kinetic Energy	1160.07979698	Eh
Virial Ratio	2.00423900
Dispersion correction	-0.028506803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49793	-4.54444	-1.04651
y	-11.92576	11.47042	-0.45534
z	11.74594	-11.17642	0.56952
μ [Debye]			3.24203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99737015	Eh
Final Single Point Energy	-1165.02587695
Nuclear Repulsion	2353.46348183	Eh
Dispersion correction	-0.028506803	Eh

Report data

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