pefurazoate_CONF80_gas

Title:	pefurazoate_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211111
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_CONF80_gas
O	0.460990	-0.708579	0.081121
O	-3.141351	-0.061741	0.434272
O	-0.526271	-0.900800	2.083980
O	0.072934	1.561479	-2.340910
N	-0.458270	1.834879	-0.138669
N	1.757698	2.016526	-0.894918
N	3.947445	1.831943	-1.069747
C	-0.080435	1.298657	1.169747
C	-0.884166	1.893681	2.319254
C	-1.878227	1.791586	-0.490650
C	-0.106841	-0.233366	1.181420
C	0.400191	1.766309	-1.200905
C	-0.767661	3.408135	2.397534
C	-2.455831	0.425457	-0.625194
C	0.501147	-2.124996	-0.115000
C	1.697760	-2.757522	0.570446
C	-2.416556	-0.504746	-1.610570
C	1.839366	-4.234171	0.194624
C	2.298648	2.965757	-0.053744
C	2.808221	1.378359	-1.487402
C	-3.120389	-1.641008	-1.115837
C	-3.533039	-1.309703	0.129929
C	3.644474	2.830327	-0.184530
C	0.662047	-5.057165	0.613314
C	-0.093810	-5.779728	-0.202550
H	0.965670	1.561711	1.347832
H	-1.928882	1.584258	2.269628
H	-0.501365	1.453444	3.240366
H	-2.000975	2.330798	-1.427238
H	-2.433146	2.350493	0.263635
H	0.268231	3.719777	2.543435
H	-1.135432	3.904014	1.498581
H	-1.340634	3.792778	3.240452
H	0.565809	-2.254128	-1.196302
H	-0.435116	-2.575594	0.216650
H	1.598714	-2.660767	1.654228
H	2.607128	-2.223977	0.283056
H	-1.929572	-0.391334	-2.564427
H	2.741297	-4.624420	0.675194
H	1.998021	-4.333074	-0.883211
H	1.691853	3.658933	0.502917
H	2.658601	0.583706	-2.200719
H	-3.296280	-2.576077	-1.620778
H	-4.092464	-1.837475	0.883882
H	4.414714	3.405496	0.303900
H	0.423401	-5.038816	1.673679
H	-0.932734	-6.356319	0.162401
H	0.100723	-5.827754	-1.267369

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	1.430494
O1	C11	1.326242
O2	C14	1.352689
O2	C22	1.342927
O3	C11	1.198334
O4	C12	1.203605
N5	C8	1.463641
N5	C10	1.463572
N5	C12	1.367480
N6	C12	1.413882
N6	C19	1.378855
N6	C20	1.364512
N7	C23	1.368273
N7	C20	1.295379
C8	C11	1.532295
C8	C9	1.523615
C8	H26	1.093274
C9	C13	1.520944
C9	H27	1.090705
C9	H28	1.090318
C10	C14	1.489308
C10	H30	1.090531
C10	H29	1.087664
C13	H31	1.091549
C13	H32	1.090536
C13	H33	1.089385
C14	C17	1.355650
C15	C16	1.517171
C15	H34	1.090903
C15	H35	1.090696
C16	C18	1.530290
C16	H37	1.092801
C16	H36	1.092591
C17	C21	1.425213
C17	H38	1.076967
C18	C24	1.496229
C18	H39	1.093948
C18	H40	1.093929
C19	C23	1.358931
C19	H41	1.076366
C20	H42	1.078277
C21	C22	1.353505
C21	H43	1.077152
C22	H44	1.077007
C23	H45	1.078264
C24	C25	1.326292
C24	H46	1.087043
C25	H48	1.083508
C25	H47	1.081406

Total SCF energy

	Value	Units
Total Energy	-1164.99702895	Eh
Nuclear Repulsion	2373.43656714	Eh
Electronic Energy	-3538.43359610	Eh
One Electron Energy	-6303.27225989	Eh
Two Electron Energy	2764.83866379	Eh
Potential Energy	-2325.08265445	Eh
Kinetic Energy	1160.08562549	Eh
Virial Ratio	2.00423366
Dispersion correction	-0.028833126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35686	-0.53272	-0.88958
y	-11.23016	11.11555	-0.11462
z	8.85777	-8.12482	0.73296
μ [Debye]			2.94423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99702895	Eh
Final Single Point Energy	-1165.02586208
Nuclear Repulsion	2373.43656714	Eh
Dispersion correction	-0.028833126	Eh

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