pefurazoate_CONF424_gas

Title:	pefurazoate_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211195
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_CONF424_gas
O	-0.019571	-1.076818	1.288735
O	-1.655670	-0.405623	-1.891214
O	-1.610195	-0.388256	2.701876
O	0.011355	2.754837	-1.684956
N	-0.519690	1.493438	0.132432
N	1.720462	1.975603	-0.418355
N	3.689378	1.052979	-0.039765
C	-0.259129	1.250550	1.546851
C	-0.869604	2.312392	2.460794
C	-1.912752	1.398554	-0.294060
C	-0.729423	-0.155396	1.922588
C	0.344336	2.117569	-0.719843
C	-0.418475	3.720361	2.101779
C	-2.276376	0.043381	-0.782980
C	-0.345701	-2.454330	1.510110
C	0.714888	-3.299375	0.839499
C	-3.179579	-0.872040	-0.356101
C	0.741193	-3.180486	-0.684948
C	2.664832	2.942202	-0.681449
C	2.411454	0.848730	-0.051612
C	-3.108152	-1.960963	-1.275918
C	-2.163466	-1.616857	-2.180466
C	3.861527	2.357272	-0.419963
C	1.847772	-3.987732	-1.283435
C	1.682049	-5.041507	-2.070947
H	0.819935	1.276020	1.703198
H	-1.959315	2.251794	2.465499
H	-0.564569	2.076261	3.482327
H	-2.094598	2.145988	-1.065991
H	-2.569111	1.646257	0.540444
H	-0.774095	4.434237	2.843807
H	0.669802	3.801110	2.067927
H	-0.805216	4.044170	1.134936
H	-1.337274	-2.656360	1.096365
H	-0.380359	-2.656939	2.582748
H	0.525548	-4.340773	1.111729
H	1.695351	-3.052332	1.257998
H	-3.813697	-0.784086	0.510791
H	0.862496	-2.132093	-0.972792
H	-0.221702	-3.501144	-1.090562
H	2.395443	3.927207	-1.019345
H	1.917189	-0.084833	0.164958
H	-3.684802	-2.870609	-1.262774
H	-1.761877	-2.112623	-3.048622
H	4.841977	2.800351	-0.486911
H	2.856685	-3.673237	-1.030168
H	2.523909	-5.590832	-2.469645
H	0.696967	-5.392898	-2.353743

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	1.432797
O1	C11	1.324643
O2	C14	1.347243
O2	C22	1.344846
O3	C11	1.198863
O4	C12	1.203507
N5	C10	1.459973
N5	C8	1.458584
N5	C12	1.364717
N6	C12	1.415900
N6	C19	1.376723
N6	C20	1.371792
N7	C23	1.369440
N7	C20	1.294198
C8	C11	1.529392
C8	C9	1.528228
C8	H26	1.090629
C9	C13	1.521442
C9	H28	1.091940
C9	H27	1.091405
C10	C14	1.485853
C10	H30	1.090211
C10	H29	1.089772
C13	H32	1.091794
C13	H33	1.090507
C13	H31	1.089353
C14	C17	1.354990
C15	C16	1.512835
C15	H34	1.093260
C15	H35	1.092156
C16	C18	1.529302
C16	H37	1.094294
C16	H36	1.092917
C17	C21	1.427207
C17	H38	1.077656
C18	C24	1.494774
C18	H39	1.093936
C18	H40	1.092937
C19	C23	1.357423
C19	H41	1.075630
C20	H42	1.078304
C21	C22	1.352423
C21	H43	1.077104
C22	H44	1.077382
C23	H45	1.078000
C24	C25	1.325926
C24	H46	1.086718
C25	H48	1.083437
C25	H47	1.081409

Total SCF energy

	Value	Units
Total Energy	-1164.99845027	Eh
Nuclear Repulsion	2371.85628170	Eh
Electronic Energy	-3536.85473197	Eh
One Electron Energy	-6299.69737629	Eh
Two Electron Energy	2762.84264432	Eh
Potential Energy	-2325.08303686	Eh
Kinetic Energy	1160.08458659	Eh
Virial Ratio	2.00423578
Dispersion correction	-0.029316572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42394	-0.47732	-0.90126
y	-9.75929	9.35590	-0.40339
z	5.58278	-4.93198	0.65080
μ [Debye]			3.00591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99845027	Eh
Final Single Point Energy	-1165.02776684
Nuclear Repulsion	2371.8562817	Eh
Dispersion correction	-0.029316572	Eh

Report data

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