pefurazoate_CONF90_gas

Title:	pefurazoate_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435502
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF90_gas
O	-0.053552	-0.964735	-0.052237
O	-3.616564	0.261655	0.111092
O	-1.291500	-1.166968	1.805661
O	0.072649	1.525370	-2.277311
N	-0.591177	1.701164	-0.101181
N	1.681476	1.586905	-0.682552
N	3.822265	1.060979	-0.715626
C	-0.414147	1.002463	1.172805
C	-1.216490	1.616928	2.312857
C	-1.966749	1.915616	-0.550048
C	-0.672223	-0.500140	1.026477
C	0.332740	1.582724	-1.103213
C	-0.877122	3.081600	2.544509
C	-2.741116	0.674975	-0.833826
C	-0.182845	-2.353606	-0.372390
C	0.808940	-3.216081	0.383681
C	-2.746534	-0.195595	-1.873035
C	2.271452	-2.837816	0.144919
C	2.285972	2.344159	0.298517
C	2.669226	0.846411	-1.265328
C	-3.684803	-1.214110	-1.536698
C	-4.175831	-0.879964	-0.320343
C	3.600136	2.001742	0.253175
C	3.200378	-3.723730	0.911083
C	4.107235	-4.527785	0.373620
H	0.639467	1.081487	1.453628
H	-2.287903	1.484364	2.157462
H	-0.987511	1.045096	3.212530
H	-1.928584	2.532991	-1.444627
H	-2.485070	2.502203	0.208942
H	0.178804	3.210688	2.789058
H	-1.089483	3.703071	1.673676
H	-1.451899	3.481082	3.379025
H	0.000652	-2.404246	-1.446164
H	-1.207528	-2.681005	-0.189147
H	0.649074	-4.249089	0.061837
H	0.577878	-3.194597	1.451436
H	-2.143362	-0.117065	-2.761783
H	2.441583	-1.798571	0.442044
H	2.502487	-2.894438	-0.922826
H	1.747615	3.069608	0.883736
H	2.463669	0.162665	-2.073313
H	-3.960695	-2.072932	-2.125448
H	-4.900594	-1.339519	0.330508
H	4.403729	2.388492	0.859316
H	3.097094	-3.697125	1.992675
H	4.748313	-5.149331	0.983601
H	4.251118	-4.588169	-0.698389

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	C11	1.327489
O1	C15	1.431145
O2	C14	1.352817
O2	C22	1.342464
O3	C11	1.198036
O4	C12	1.203928
N5	C8	1.463750
N5	C10	1.462761
N5	C12	1.368108
N6	C20	1.365141
N6	C12	1.412821
N6	C19	1.378893
N7	C23	1.368558
N7	C20	1.295265
C8	C9	1.523496
C8	C11	1.531611
C8	H26	1.093256
C9	C13	1.521216
C9	H28	1.090337
C9	H27	1.090709
C10	C14	1.489753
C10	H29	1.087603
C10	H30	1.090324
C13	H32	1.090722
C13	H33	1.089207
C13	H31	1.091535
C14	C17	1.355683
C15	H34	1.090516
C15	H35	1.091212
C15	C16	1.516293
C16	H37	1.092681
C16	C18	1.529390
C16	H36	1.093730
C17	H38	1.076966
C17	C21	1.425077
C18	H40	1.093921
C18	H39	1.094193
C18	C24	1.494909
C19	C23	1.358798
C19	H41	1.076376
C20	H42	1.078240
C21	C22	1.353618
C21	H43	1.077181
C22	H44	1.077070
C23	H45	1.078306
C24	H46	1.086838
C24	C25	1.325806
C25	H48	1.083306
C25	H47	1.081377

Total SCF energy

	Value	Units
Total Energy	-1164.99694419	Eh
Nuclear Repulsion	2385.86654651	Eh
Electronic Energy	-3550.86349070	Eh
One Electron Energy	-6328.05687237	Eh
Two Electron Energy	2777.19338167	Eh
Potential Energy	-2325.08298931	Eh
Kinetic Energy	1160.08604512	Eh
Virial Ratio	2.00423322
Dispersion correction	-0.029537547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69553	-5.77276	-1.07724
y	-8.48831	8.58158	0.09327
z	9.47692	-8.85066	0.62626
μ [Debye]			3.17606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99694419	Eh
Final Single Point Energy	-1165.02648174
Nuclear Repulsion	2385.86654651	Eh
Dispersion correction	-0.029537547	Eh

Report data

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