pefurazoate_CONF113_gas

Title:	pefurazoate_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211315
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_CONF113_gas
O	-0.062214	-0.926229	0.570222
O	-3.713514	0.460383	-0.165291
O	-1.767306	-0.591334	1.980675
O	0.331571	0.841626	-2.294314
N	-0.533883	1.648258	-0.341196
N	1.779094	1.398695	-0.642141
N	3.537716	2.301642	0.338705
C	-0.528561	1.305645	1.085217
C	-1.389610	2.244266	1.921937
C	-1.843894	1.774475	-0.979122
C	-0.893908	-0.171025	1.276909
C	0.479132	1.243567	-1.168940
C	-1.042737	2.186987	3.403974
C	-2.655807	0.525057	-1.003759
C	-0.282971	-2.338502	0.536457
C	0.823445	-2.951776	-0.292694
C	-2.555180	-0.633204	-1.703169
C	2.208610	-2.828163	0.344742
C	2.861973	0.626762	-0.992329
C	2.261516	2.404881	0.153216
C	-3.620408	-1.465110	-1.251649
C	-4.282812	-0.745079	-0.316394
C	3.924749	1.189494	-0.361964
C	3.281318	-3.380190	-0.537235
C	4.072555	-4.400506	-0.235844
H	0.497745	1.399610	1.445099
H	-1.223370	3.261074	1.556084
H	-2.449344	2.023570	1.787994
H	-1.682488	2.131203	-1.994357
H	-2.398495	2.556349	-0.459916
H	-1.237257	1.203936	3.827482
H	0.006327	2.432490	3.578733
H	-1.642313	2.906221	3.960561
H	-1.263578	-2.536336	0.097130
H	-0.284468	-2.739717	1.553606
H	0.820425	-2.497289	-1.288426
H	0.587674	-4.008891	-0.439260
H	-1.808911	-0.857142	-2.446858
H	2.216930	-3.344957	1.308600
H	2.423639	-1.775600	0.552154
H	2.768168	-0.227612	-1.638946
H	1.629495	3.196018	0.527427
H	-3.862364	-2.460938	-1.583753
H	-5.142926	-0.953956	0.297164
H	4.950779	0.859408	-0.374038
H	3.397308	-2.896773	-1.504475
H	4.828336	-4.756152	-0.922618
H	3.995549	-4.919935	0.711699

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	1.429821
O1	C11	1.327198
O2	C14	1.351279
O2	C22	1.341667
O3	C11	1.197819
O4	C12	1.204075
N5	C8	1.466992
N5	C10	1.462535
N5	C12	1.369355
N6	C12	1.411199
N6	C19	1.375187
N6	C20	1.370304
N7	C23	1.370257
N7	C20	1.293735
C8	C11	1.533225
C8	C9	1.523980
C8	H26	1.091627
C9	C13	1.523166
C9	H27	1.093336
C9	H28	1.090726
C10	C14	1.490253
C10	H30	1.090176
C10	H29	1.088122
C13	H32	1.091489
C13	H33	1.089302
C13	H31	1.087928
C14	C17	1.356786
C15	C16	1.512532
C15	H35	1.093420
C15	H34	1.092583
C16	C18	1.529800
C16	H36	1.094555
C16	H37	1.092960
C17	C21	1.425008
C17	H38	1.077097
C18	C24	1.494430
C18	H40	1.094142
C18	H39	1.093694
C19	C23	1.357763
C19	H41	1.075578
C20	H42	1.079529
C21	C22	1.353486
C21	H43	1.077269
C22	H44	1.076977
C23	H45	1.077887
C24	C25	1.325872
C24	H46	1.087520
C25	H48	1.083316
C25	H47	1.081364

Total SCF energy

	Value	Units
Total Energy	-1164.99720044	Eh
Nuclear Repulsion	2388.63019286	Eh
Electronic Energy	-3553.62739329	Eh
One Electron Energy	-6333.45744695	Eh
Two Electron Energy	2779.83005366	Eh
Potential Energy	-2325.07783446	Eh
Kinetic Energy	1160.08063402	Eh
Virial Ratio	2.00423812
Dispersion correction	-0.029701408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84681	-5.71801	-0.87121
y	-10.88330	10.36380	-0.51950
z	8.04520	-7.90801	0.13720
μ [Debye]			2.60171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99720044	Eh
Final Single Point Energy	-1165.02690185
Nuclear Repulsion	2388.63019286	Eh
Dispersion correction	-0.029701408	Eh

Report data

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