pefurazoate_CONF421_gas

Title:	pefurazoate_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211196
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_CONF421_gas
O	1.268156	-1.803519	2.069708
O	-2.929551	1.636303	-0.547699
O	1.229550	-1.536485	-0.151329
O	0.801185	2.770791	0.699855
N	-0.122427	0.800771	0.023186
N	0.377420	2.477065	-1.516108
N	0.764811	2.497642	-3.685526
C	0.199289	0.129826	1.268380
C	-0.996983	-0.064517	2.209661
C	-1.043798	0.145038	-0.908566
C	0.944553	-1.163579	0.954083
C	0.375670	2.051552	-0.167665
C	-1.590414	1.252851	2.683864
C	-2.114862	1.028107	-1.435460
C	1.982003	-3.040243	1.964199
C	1.049241	-4.210683	1.712873
C	-2.484282	1.351085	-2.697092
C	1.808966	-5.539535	1.692606
C	0.017565	3.725209	-1.961842
C	0.832320	1.786689	-2.604794
C	-3.607175	2.221919	-2.573946
C	-3.825359	2.359974	-1.247579
C	0.244593	3.704709	-3.301213
C	2.421662	-5.882847	3.013994
C	3.716569	-6.067457	3.233266
H	0.911653	0.771045	1.795273
H	-1.769334	-0.672827	1.729970
H	-0.657920	-0.638608	3.071997
H	-1.495764	-0.686227	-0.363813
H	-0.525982	-0.311220	-1.751092
H	-1.993567	1.839759	1.862261
H	-2.403561	1.067532	3.385518
H	-0.843005	1.862360	3.191743
H	2.494328	-3.150821	2.919338
H	2.739616	-2.975629	1.180050
H	0.538051	-4.077772	0.757546
H	0.278965	-4.237559	2.489294
H	-1.996602	1.036571	-3.605130
H	2.578566	-5.518253	0.915740
H	1.107667	-6.328940	1.406742
H	-0.373903	4.477522	-1.300018
H	1.240179	0.790178	-2.523181
H	-4.164796	2.687143	-3.369071
H	-4.547512	2.917403	-0.674409
H	0.065649	4.493614	-4.013539
H	1.728462	-5.977857	3.846514
H	4.096933	-6.314779	4.214931
H	4.447233	-5.981972	2.437651

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	1.431851
O1	C11	1.326221
O2	C14	1.349719
O2	C22	1.347592
O3	C11	1.200924
O4	C12	1.204557
N5	C10	1.465289
N5	C8	1.450578
N5	C12	1.359771
N6	C12	1.413988
N6	C19	1.373331
N6	C20	1.367037
N7	C23	1.369428
N7	C20	1.295374
C8	C9	1.534551
C8	C11	1.525483
C8	H26	1.093728
C9	C13	1.520686
C9	H27	1.093924
C9	H28	1.090031
C10	C14	1.484792
C10	H29	1.091802
C10	H30	1.089107
C13	H33	1.089983
C13	H32	1.089894
C13	H31	1.087210
C14	C17	1.353699
C15	C16	1.517610
C15	H35	1.092265
C15	H34	1.089493
C16	C18	1.530830
C16	H37	1.094019
C16	H36	1.091618
C17	C21	1.426326
C17	H38	1.077629
C18	C24	1.496438
C18	H40	1.093937
C18	H39	1.093736
C19	C23	1.358630
C19	H41	1.075748
C20	H42	1.079835
C21	C22	1.351263
C21	H43	1.076846
C22	H44	1.077384
C23	H45	1.077868
C24	C25	1.326252
C24	H46	1.087494
C25	H48	1.083596
C25	H47	1.081439

Total SCF energy

	Value	Units
Total Energy	-1164.99770571	Eh
Nuclear Repulsion	2264.87760551	Eh
Electronic Energy	-3429.87531121	Eh
One Electron Energy	-6086.24894645	Eh
Two Electron Energy	2656.37363524	Eh
Potential Energy	-2325.07903114	Eh
Kinetic Energy	1160.08132544	Eh
Virial Ratio	2.00423796
Dispersion correction	-0.026493989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57755	-2.57608	-0.99853
y	-23.22954	21.90465	-1.32489
z	16.49458	-15.38461	1.10997
μ [Debye]			5.07370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99770571	Eh
Final Single Point Energy	-1165.02419969
Nuclear Repulsion	2264.87760551	Eh
Dispersion correction	-0.026493989	Eh

Report data

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