pefurazoate_CONF54_gas

Title:	pefurazoate_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211161
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_CONF54_gas
O	0.057610	-1.117660	0.110108
O	-3.627561	0.295193	0.152834
O	-1.409025	-1.171685	1.802633
O	0.129325	1.360923	-2.252379
N	-0.496298	1.599219	-0.071814
N	1.767644	1.474086	-0.696424
N	3.923759	1.034090	-0.842390
C	-0.321338	0.916014	1.213079
C	-1.085093	1.577480	2.352535
C	-1.872527	1.835773	-0.506677
C	-0.655264	-0.574568	1.088708
C	0.411027	1.451782	-1.084703
C	-0.693481	3.032507	2.560373
C	-2.675536	0.605339	-0.754951
C	-0.142062	-2.505587	-0.177001
C	0.945776	-2.944096	-1.131585
C	-2.650989	-0.335739	-1.731716
C	2.360481	-2.848959	-0.551433
C	2.387462	2.219547	0.284796
C	2.756711	0.796323	-1.350493
C	-3.651987	-1.290608	-1.390393
C	-4.204960	-0.852175	-0.235400
C	3.709533	1.929249	0.170945
C	2.533522	-3.673183	0.683945
C	2.827445	-3.187987	1.882900
H	0.739555	0.955902	1.470994
H	-2.162313	1.479525	2.212720
H	-0.865848	1.010550	3.258220
H	-1.832368	2.439603	-1.410769
H	-2.368705	2.444516	0.249659
H	0.366272	3.128617	2.803655
H	-0.885793	3.647158	1.680042
H	-1.252761	3.465000	3.389072
H	-1.132239	-2.634469	-0.620506
H	-0.108420	-3.083135	0.748884
H	0.884550	-2.362053	-2.055218
H	0.732028	-3.980188	-1.410787
H	-1.993184	-0.339925	-2.584499
H	2.617266	-1.809291	-0.340650
H	3.066944	-3.187810	-1.315007
H	1.851208	2.904373	0.918248
H	2.542039	0.140261	-2.179042
H	-3.925331	-2.178893	-1.935049
H	-4.986811	-1.238097	0.396772
H	4.524056	2.324632	0.756453
H	2.389470	-4.745130	0.571507
H	2.934943	-3.829467	2.746930
H	2.978351	-2.127110	2.042709

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	1.431308
O1	C11	1.326950
O2	C14	1.351523
O2	C22	1.341853
O3	C11	1.197662
O4	C12	1.204607
N5	C8	1.465718
N5	C10	1.462556
N5	C12	1.367816
N6	C12	1.411265
N6	C19	1.379376
N6	C20	1.365805
N7	C23	1.368960
N7	C20	1.294876
C8	C11	1.532583
C8	C9	1.522898
C8	H26	1.092522
C9	C13	1.521072
C9	H28	1.090754
C9	H27	1.090663
C10	C14	1.490111
C10	H30	1.090323
C10	H29	1.087936
C13	H31	1.091558
C13	H32	1.090762
C13	H33	1.089305
C14	C17	1.356577
C15	C16	1.512254
C15	H34	1.092592
C15	H35	1.091768
C16	C18	1.531998
C16	H37	1.094134
C16	H36	1.093444
C17	C21	1.424877
C17	H38	1.077016
C18	C24	1.495141
C18	H40	1.094054
C18	H39	1.091457
C19	C23	1.358347
C19	H41	1.076019
C20	H42	1.078422
C21	C22	1.353518
C21	H43	1.077227
C22	H44	1.076972
C23	H45	1.078237
C24	C25	1.326386
C24	H46	1.087411
C25	H48	1.083407
C25	H47	1.081481

Total SCF energy

	Value	Units
Total Energy	-1164.99788732	Eh
Nuclear Repulsion	2415.47598775	Eh
Electronic Energy	-3580.47387507	Eh
One Electron Energy	-6387.36774323	Eh
Two Electron Energy	2806.89386815	Eh
Potential Energy	-2325.08511452	Eh
Kinetic Energy	1160.08722720	Eh
Virial Ratio	2.00423301
Dispersion correction	-0.030651269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87392	-4.76313	-0.88921
y	-6.68861	6.68253	-0.00608
z	8.81380	-8.23318	0.58062
μ [Debye]			2.69941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99788732	Eh
Final Single Point Energy	-1165.02853859
Nuclear Repulsion	2415.47598775	Eh
Dispersion correction	-0.030651269	Eh

Report data

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