pefurazoate_CONF1037_gas

Title:	pefurazoate_CONF1037_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211324
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_CONF1037_gas
O	-0.037519	-1.119257	1.227520
O	-1.732728	-0.343220	-1.951886
O	-1.618222	-0.444571	2.658084
O	-0.018890	2.764432	-1.677554
N	-0.531850	1.478918	0.127043
N	1.703331	1.976914	-0.433884
N	3.682747	1.068519	-0.076706
C	-0.255293	1.204697	1.532914
C	-0.844179	2.252496	2.476721
C	-1.931397	1.404183	-0.282020
C	-0.735847	-0.204185	1.882645
C	0.324422	2.115680	-0.723505
C	-0.376967	3.662266	2.147410
C	-2.314873	0.068637	-0.808502
C	-0.389296	-2.496213	1.411310
C	0.645747	-3.345873	0.707530
C	-3.212859	-0.855443	-0.388303
C	0.678487	-3.156683	-0.801336
C	2.637264	2.957375	-0.684183
C	2.406925	0.851273	-0.087722
C	-3.179589	-1.909892	-1.349590
C	-2.260584	-1.538718	-2.269907
C	3.840529	2.380336	-0.436091
C	1.664333	-4.014947	-1.529529
C	2.483480	-4.913294	-0.999027
H	0.825634	1.216468	1.676506
H	-1.934403	2.206012	2.489250
H	-0.533895	1.988356	3.489808
H	-2.121225	2.177029	-1.026665
H	-2.572902	1.628231	0.570479
H	-0.764904	4.013614	1.190802
H	-0.718997	4.363399	2.907756
H	0.711986	3.729682	2.108970
H	-1.389029	-2.665287	1.002248
H	-0.418765	-2.728896	2.477956
H	0.411777	-4.388802	0.939607
H	1.632092	-3.150627	1.137912
H	-3.818920	-0.794916	0.500673
H	0.884375	-2.110511	-1.048898
H	-0.320265	-3.347008	-1.210215
H	2.356498	3.944866	-1.005005
H	1.924268	-0.091679	0.114762
H	-3.763578	-2.814915	-1.352647
H	-1.894578	-2.003292	-3.170482
H	4.816504	2.833700	-0.498853
H	1.694592	-3.862879	-2.604212
H	3.166352	-5.479489	-1.617148
H	2.521663	-5.118133	0.063012

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	1.433016
O1	C11	1.324465
O2	C14	1.347533
O2	C22	1.344985
O3	C11	1.199032
O4	C12	1.203724
N5	C10	1.460017
N5	C8	1.458819
N5	C12	1.364588
N6	C12	1.415813
N6	C19	1.377020
N6	C20	1.371838
N7	C23	1.369276
N7	C20	1.294233
C8	C11	1.529115
C8	C9	1.528215
C8	H26	1.090486
C9	C13	1.521244
C9	H28	1.091967
C9	H27	1.091286
C10	C14	1.485907
C10	H30	1.090175
C10	H29	1.089872
C13	H33	1.091715
C13	H31	1.090431
C13	H32	1.089357
C14	C17	1.355312
C15	C16	1.512793
C15	H34	1.093336
C15	H35	1.092128
C16	C18	1.521033
C16	H36	1.093756
C16	H37	1.093721
C17	C21	1.427250
C17	H38	1.077614
C18	C24	1.496253
C18	H40	1.095861
C18	H39	1.094602
C19	C23	1.357339
C19	H41	1.075590
C20	H42	1.078479
C21	C22	1.352525
C21	H43	1.077088
C22	H44	1.077416
C23	H45	1.077963
C24	C25	1.326447
C24	H46	1.085810
C25	H48	1.082286
C25	H47	1.081187

Total SCF energy

	Value	Units
Total Energy	-1164.99789569	Eh
Nuclear Repulsion	2372.10304835	Eh
Electronic Energy	-3537.10094404	Eh
One Electron Energy	-6300.18473159	Eh
Two Electron Energy	2763.08378755	Eh
Potential Energy	-2325.07697560	Eh
Kinetic Energy	1160.07907991	Eh
Virial Ratio	2.00424007
Dispersion correction	-0.029243884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35603	-1.33075	-0.97471
y	-9.77303	9.37525	-0.39777
z	6.47658	-5.91094	0.56564
μ [Debye]			3.03767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99789569	Eh
Final Single Point Energy	-1165.02713958
Nuclear Repulsion	2372.10304835	Eh
Dispersion correction	-0.029243884	Eh

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