pefurazoate_CONF1_gas

Title:	pefurazoate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211331
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_CONF1_gas
O	-0.181448	-1.155179	-0.318297
O	-3.283311	-0.098134	0.176678
O	-0.928985	-1.628319	1.745422
O	0.016184	1.702425	-2.140417
N	-0.455720	1.485807	0.077300
N	1.754310	1.367650	-0.728637
N	3.838793	0.750389	-1.096338
C	-0.198044	0.612865	1.222075
C	-0.860490	1.094297	2.507645
C	-1.850866	1.814101	-0.219180
C	-0.512395	-0.854800	0.930739
C	0.373737	1.516871	-1.005923
C	-0.450196	2.508606	2.887527
C	-2.662667	0.681177	-0.737945
C	-0.294343	-2.503098	-0.776639
C	1.066398	-3.160315	-0.898368
C	-2.893793	0.199735	-1.982838
C	1.829491	-3.336718	0.417532
C	2.508087	1.909400	0.289441
C	2.621100	0.694657	-1.537850
C	-3.709788	-0.957969	-1.817502
C	-3.906905	-1.088487	-0.484905
C	3.784482	1.515962	0.036537
C	2.495271	-2.094321	0.922602
C	2.411824	-1.630038	2.163628
H	0.879368	0.607592	1.408194
H	-1.946527	1.005562	2.447045
H	-0.562286	0.404895	3.297411
H	-1.857334	2.620753	-0.948602
H	-2.304477	2.213347	0.688570
H	-0.916349	2.803743	3.826899
H	0.629930	2.583697	3.026703
H	-0.735326	3.245075	2.135345
H	-0.777308	-2.442228	-1.752468
H	-0.944436	-3.074007	-0.112521
H	1.683902	-2.608985	-1.613996
H	0.894288	-4.142964	-1.346587
H	-2.509680	0.611817	-2.900595
H	2.613406	-4.081648	0.244485
H	1.172925	-3.756177	1.184452
H	2.086201	2.547770	1.046280
H	2.285098	0.178517	-2.422909
H	-4.100565	-1.600990	-2.588486
H	-4.453845	-1.798276	0.112913
H	4.671515	1.751616	0.602325
H	3.129135	-1.571237	0.211272
H	2.966630	-0.752505	2.468910
H	1.799694	-2.111676	2.916410

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	1.428184
O1	C11	1.326591
O2	C14	1.352427
O2	C22	1.344381
O3	C11	1.198160
O4	C12	1.203890
N5	C10	1.463595
N5	C8	1.462510
N5	C12	1.364674
N6	C12	1.416028
N6	C19	1.377736
N6	C20	1.363477
N7	C23	1.368378
N7	C20	1.296463
C8	C11	1.528965
C8	C9	1.524238
C8	H26	1.093382
C9	C13	1.520829
C9	H27	1.091340
C9	H28	1.089923
C10	C14	1.487163
C10	H30	1.090491
C10	H29	1.087560
C13	H32	1.091641
C13	H33	1.090625
C13	H31	1.089415
C14	C17	1.354609
C15	C16	1.516037
C15	H35	1.090693
C15	H34	1.090506
C16	C18	1.531346
C16	H36	1.094257
C16	H37	1.093673
C17	C21	1.425995
C17	H38	1.076862
C18	C24	1.497301
C18	H39	1.095166
C18	H40	1.093248
C19	C23	1.359389
C19	H41	1.076248
C20	H42	1.078252
C21	C22	1.353405
C21	H43	1.077311
C22	H44	1.077186
C23	H45	1.078182
C24	C25	1.327655
C24	H46	1.086918
C25	H48	1.083217
C25	H47	1.082160

Total SCF energy

	Value	Units
Total Energy	-1164.99749326	Eh
Nuclear Repulsion	2466.34867241	Eh
Electronic Energy	-3631.34616567	Eh
One Electron Energy	-6489.32972013	Eh
Two Electron Energy	2857.98355445	Eh
Potential Energy	-2325.08726148	Eh
Kinetic Energy	1160.08976822	Eh
Virial Ratio	2.00423047
Dispersion correction	-0.033360612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27148	-4.21399	-0.94251
y	-6.10710	5.95681	-0.15029
z	11.05164	-10.52717	0.52448
μ [Debye]			2.76810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99749326	Eh
Final Single Point Energy	-1165.03085387
Nuclear Repulsion	2466.34867241	Eh
Dispersion correction	-0.033360612	Eh

Report data

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