pefurazoate_CONF496_gas

Title:	pefurazoate_CONF496_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211170
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_CONF496_gas
O	1.025683	-1.512610	0.842254
O	-2.527783	-0.658003	0.298547
O	0.438778	-0.630853	-1.130204
O	-0.575875	2.477820	-2.111317
N	-0.326311	1.726409	0.027367
N	1.524651	2.401493	-1.249657
N	3.533543	2.452564	-2.153434
C	0.475039	0.790700	0.806781
C	0.026250	0.677293	2.263467
C	-1.782664	1.647060	0.137227
C	0.607859	-0.535086	0.053043
C	0.124477	2.192379	-1.177229
C	0.060346	2.015906	2.987554
C	-2.411095	0.446991	-0.475756
C	1.300617	-2.789569	0.250902
C	0.043472	-3.613325	0.051484
C	-2.911711	0.198525	-1.707764
C	-0.747624	-3.856655	1.339675
C	2.342006	3.049346	-0.348478
C	2.302886	2.081203	-2.322251
C	-3.366150	-1.152030	-1.691288
C	-3.105415	-1.618038	-0.449565
C	3.569632	3.067096	-0.932617
C	0.029895	-4.627024	2.358821
C	0.439805	-4.149163	3.526396
H	1.499353	1.174007	0.847033
H	-0.959677	0.216066	2.342384
H	0.711116	-0.009329	2.760730
H	-2.196394	2.536381	-0.333243
H	-2.049573	1.708032	1.192727
H	-0.210623	1.891777	4.035425
H	1.060738	2.451715	2.960084
H	-0.624114	2.747332	2.557363
H	1.973687	-3.275140	0.956885
H	1.827077	-2.657531	-0.695749
H	0.353567	-4.571929	-0.376999
H	-0.596421	-3.139805	-0.695466
H	-2.930332	0.890743	-2.531959
H	-1.653726	-4.414276	1.082491
H	-1.080367	-2.905780	1.761873
H	1.971445	3.468096	0.571767
H	1.902162	1.556742	-3.174989
H	-3.826315	-1.698730	-2.497147
H	-3.282782	-2.564848	0.032800
H	4.477764	3.499881	-0.544285
H	0.283920	-5.650122	2.092354
H	1.007798	-4.753448	4.220679
H	0.216320	-3.134908	3.835065

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	1.433845
O1	C11	1.324003
O2	C14	1.354316
O2	C22	1.347218
O3	C11	1.199097
O4	C12	1.201869
N5	C10	1.462645
N5	C8	1.457806
N5	C12	1.367987
N6	C12	1.417555
N6	C19	1.378371
N6	C20	1.363339
N7	C23	1.367240
N7	C20	1.296505
C8	C11	1.530840
C8	C9	1.528466
C8	H26	1.094424
C9	C13	1.522284
C9	H27	1.091334
C9	H28	1.089845
C10	C14	1.486889
C10	H30	1.090430
C10	H29	1.087845
C13	H32	1.091544
C13	H33	1.090199
C13	H31	1.089434
C14	C17	1.352847
C15	C16	1.516165
C15	H35	1.091211
C15	H34	1.089594
C16	C18	1.531169
C16	H36	1.094842
C16	H37	1.091613
C17	C21	1.425056
C17	H38	1.076480
C18	C24	1.495548
C18	H39	1.094580
C18	H40	1.092306
C19	C23	1.359632
C19	H41	1.076809
C20	H42	1.078333
C21	C22	1.351674
C21	H43	1.077052
C22	H44	1.077304
C23	H45	1.078336
C24	C25	1.326502
C24	H46	1.087319
C25	H48	1.083483
C25	H47	1.081575

Total SCF energy

	Value	Units
Total Energy	-1164.99676707	Eh
Nuclear Repulsion	2378.36280119	Eh
Electronic Energy	-3543.35956826	Eh
One Electron Energy	-6313.25616480	Eh
Two Electron Energy	2769.89659654	Eh
Potential Energy	-2325.07722822	Eh
Kinetic Energy	1160.08046115	Eh
Virial Ratio	2.00423790
Dispersion correction	-0.029288776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10814	1.38491	-0.72323
y	-15.32854	14.24142	-1.08712
z	19.35441	-17.47236	1.88205
μ [Debye]			5.82232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99676707	Eh
Final Single Point Energy	-1165.02605584
Nuclear Repulsion	2378.36280119	Eh
Dispersion correction	-0.029288776	Eh

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