pefurazoate_CONF653_gas

Title:	pefurazoate_CONF653_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211136
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_CONF653_gas
O	-0.260574	-1.072781	0.435891
O	-2.365975	-0.384186	-1.900358
O	-1.311142	-0.685579	2.372543
O	0.339305	1.156952	-2.326544
N	-0.461369	1.553674	-0.231533
N	1.846327	1.522425	-0.672006
N	4.026619	1.198123	-0.585900
C	-0.322924	1.161997	1.166271
C	-1.027185	2.127043	2.121712
C	-1.819653	1.696529	-0.748656
C	-0.723671	-0.296448	1.402057
C	0.523336	1.372537	-1.158774
C	-0.425489	2.127872	3.520620
C	-2.605829	0.439658	-0.862153
C	-0.492761	-2.481566	0.552006
C	0.048755	-3.153387	-0.689263
C	-3.588513	-0.077228	-0.082767
C	1.547394	-2.948620	-0.919108
C	2.342164	2.421002	0.250213
C	2.920870	0.831486	-1.153353
C	-3.973158	-1.309821	-0.686367
C	-3.193567	-1.435520	-1.785373
C	3.681788	2.197227	0.282839
C	2.387593	-3.419448	0.224679
C	3.226602	-2.659199	0.915932
H	0.740907	1.187132	1.414103
H	-0.941737	3.131594	1.698842
H	-2.093478	1.901939	2.185797
H	-1.762946	2.197422	-1.714573
H	-2.360930	2.366617	-0.080141
H	0.636831	2.377956	3.493357
H	-0.918984	2.871066	4.146011
H	-0.533435	1.161861	4.007989
H	-1.563734	-2.666538	0.655299
H	0.003693	-2.854653	1.451219
H	-0.502928	-2.806284	-1.565810
H	-0.166555	-4.221949	-0.592788
H	-3.988121	0.361319	0.816960
H	1.751399	-1.896119	-1.120966
H	1.828603	-3.494038	-1.825196
H	1.721852	3.147120	0.747197
H	2.815662	0.073033	-1.912602
H	-4.728718	-1.999270	-0.349315
H	-3.130309	-2.185624	-2.556382
H	4.421199	2.709047	0.877715
H	2.283376	-4.467887	0.494584
H	3.812499	-3.060875	1.731603
H	3.376263	-1.611355	0.682964

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	1.432504
O1	C11	1.323113
O2	C14	1.346892
O2	C22	1.342920
O3	C11	1.199328
O4	C12	1.201678
N5	C10	1.460397
N5	C8	1.458230
N5	C12	1.364636
N6	C12	1.417644
N6	C19	1.379776
N6	C20	1.365187
N7	C23	1.368146
N7	C20	1.295803
C8	C11	1.530769
C8	C9	1.529760
C8	H26	1.092606
C9	C13	1.522821
C9	H27	1.093272
C9	H28	1.091677
C10	C14	1.486835
C10	H30	1.090372
C10	H29	1.089544
C13	H31	1.091700
C13	H32	1.089490
C13	H33	1.087363
C14	C17	1.356570
C15	C16	1.511731
C15	H35	1.092815
C15	H34	1.091727
C16	C18	1.529927
C16	H37	1.094299
C16	H36	1.092323
C17	C21	1.425332
C17	H38	1.077738
C18	C24	1.495280
C18	H40	1.094328
C18	H39	1.090928
C19	C23	1.358577
C19	H41	1.076581
C20	H42	1.078322
C21	C22	1.353284
C21	H43	1.076947
C22	H44	1.077549
C23	H45	1.078223
C24	C25	1.326554
C24	H46	1.087628
C25	H48	1.083813
C25	H47	1.081637

Total SCF energy

	Value	Units
Total Energy	-1164.99595607	Eh
Nuclear Repulsion	2417.38965911	Eh
Electronic Energy	-3582.38561517	Eh
One Electron Energy	-6391.12400740	Eh
Two Electron Energy	2808.73839222	Eh
Potential Energy	-2325.08485491	Eh
Kinetic Energy	1160.08889885	Eh
Virial Ratio	2.00422990
Dispersion correction	-0.030586517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57175	-1.91675	-1.34500
y	-6.99722	7.02770	0.03048
z	12.03147	-11.37407	0.65740
μ [Debye]			3.80602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99595607	Eh
Final Single Point Energy	-1165.02654258
Nuclear Repulsion	2417.38965911	Eh
Dispersion correction	-0.030586517	Eh

Report data

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