pefurazoate_CONF5_gas

Title:	pefurazoate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435545
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_CONF5_gas
O	0.060058	-1.044412	0.122556
O	-3.646689	0.292474	0.076491
O	-1.448004	-1.187963	1.776698
O	0.178471	1.483719	-2.171327
N	-0.549808	1.654528	-0.016045
N	1.736070	1.475557	-0.526314
N	3.832277	0.804940	-0.456722
C	-0.423260	0.949014	1.262053
C	-1.260801	1.567911	2.373191
C	-1.908473	1.883286	-0.507354
C	-0.698182	-0.549233	1.094249
C	0.401431	1.522912	-0.989019
C	-0.911305	3.026782	2.626076
C	-2.678724	0.641877	-0.800281
C	-0.078555	-2.430833	-0.210783
C	0.709438	-3.332680	0.719881
C	-2.597335	-0.286769	-1.785460
C	2.223605	-3.118882	0.689236
C	2.348492	2.213632	0.463782
C	2.689233	0.654895	-1.049557
C	-3.576879	-1.276162	-1.483012
C	-4.177390	-0.867311	-0.340876
C	3.637721	1.783565	0.480298
C	2.841640	-3.480106	-0.625744
C	3.737250	-2.753371	-1.282147
H	0.620222	1.017831	1.579002
H	-2.327235	1.449889	2.178534
H	-1.072690	0.988714	3.278059
H	-1.835785	2.494749	-1.404022
H	-2.444888	2.478526	0.231789
H	-1.094771	3.658047	1.755751
H	-1.503276	3.425478	3.448983
H	0.139549	3.142351	2.898034
H	0.295155	-2.505038	-1.232276
H	-1.135604	-2.702389	-0.212963
H	0.487209	-4.363875	0.426077
H	0.333809	-3.227928	1.739057
H	-1.913444	-0.263460	-2.617145
H	2.664297	-3.750073	1.467953
H	2.480092	-2.090123	0.953747
H	1.834839	2.984382	1.012275
H	2.466376	-0.044645	-1.839575
H	-3.805993	-2.166147	-2.044898
H	-4.966371	-1.282979	0.262950
H	4.441649	2.131657	1.108813
H	2.533223	-4.435892	-1.044694
H	4.164402	-3.099109	-2.214286
H	4.096579	-1.803241	-0.904019

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	1.432652
O1	C11	1.328276
O2	C14	1.351950
O2	C22	1.341991
O3	C11	1.198310
O4	C12	1.203785
N5	C8	1.465366
N5	C10	1.462766
N5	C12	1.367061
N6	C20	1.362273
N6	C12	1.413365
N6	C19	1.378443
N7	C23	1.368782
N7	C20	1.296347
C8	C9	1.522871
C8	C11	1.532477
C8	H26	1.092725
C9	C13	1.521316
C9	H28	1.090707
C9	H27	1.090460
C10	C14	1.490030
C10	H29	1.087743
C10	H30	1.090130
C13	H33	1.091610
C13	H31	1.090697
C13	H32	1.089295
C14	C17	1.356313
C15	H35	1.091375
C15	H34	1.090236
C15	C16	1.516706
C16	H36	1.095020
C16	C18	1.529494
C16	H37	1.091233
C17	H38	1.077010
C17	C21	1.424738
C18	H40	1.092747
C18	H39	1.094994
C18	C24	1.497205
C19	C23	1.359170
C19	H41	1.076448
C20	H42	1.078494
C21	C22	1.353605
C21	H43	1.077164
C22	H44	1.076976
C23	H45	1.078193
C24	C25	1.327074
C24	H46	1.088194
C25	H48	1.083903
C25	H47	1.082071

Total SCF energy

	Value	Units
Total Energy	-1164.99800200	Eh
Nuclear Repulsion	2416.58893113	Eh
Electronic Energy	-3581.58693313	Eh
One Electron Energy	-6389.70865128	Eh
Two Electron Energy	2808.12171815	Eh
Potential Energy	-2325.08110991	Eh
Kinetic Energy	1160.08310792	Eh
Virial Ratio	2.00423667
Dispersion correction	-0.030844770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.11052	-5.07879	-0.96827
y	-7.05057	7.09143	0.04086
z	8.31090	-7.54599	0.76491
μ [Debye]			3.13816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.998002	Eh
Final Single Point Energy	-1165.02884677
Nuclear Repulsion	2416.58893113	Eh
Dispersion correction	-0.030844770	Eh

Report data

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