pefurazoate_CONF238_gas

Title:	pefurazoate_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211247
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_CONF238_gas
O	-0.299845	-1.058908	0.432831
O	-2.367945	-0.134886	-1.964024
O	-1.549554	-0.910104	2.289504
O	0.312322	1.337233	-2.080167
N	-0.570214	1.607672	0.001632
N	1.749166	1.353122	-0.329219
N	3.835098	0.674765	-0.127753
C	-0.536625	1.080936	1.363050
C	-1.366071	1.899626	2.346741
C	-1.888203	1.824777	-0.593008
C	-0.893735	-0.407613	1.421616
C	0.447907	1.415263	-0.889253
C	-0.955399	3.363112	2.393949
C	-2.670953	0.590420	-0.869656
C	-0.460262	-2.479726	0.331295
C	0.757290	-3.042394	-0.368527
C	-3.691910	0.001431	-0.197714
C	2.038896	-2.942748	0.460377
C	2.329497	2.152150	0.632267
C	2.716847	0.496006	-0.760077
C	-4.035008	-1.169719	-0.933837
C	-3.194741	-1.192076	-1.994386
C	3.611865	1.712566	0.734253
C	3.213163	-3.547466	-0.241981
C	4.334636	-2.904494	-0.540976
H	0.497845	1.128578	1.713122
H	-2.433080	1.806341	2.134699
H	-1.234623	1.452197	3.331824
H	-1.755221	2.404295	-1.505524
H	-2.469452	2.446184	0.087477
H	-1.066424	3.860659	1.429946
H	-1.561861	3.908277	3.116122
H	0.085950	3.472693	2.701695
H	-1.373248	-2.678177	-0.233602
H	-0.578195	-2.917329	1.324616
H	0.891086	-2.551293	-1.336157
H	0.548292	-4.093418	-0.590036
H	-4.144065	0.350872	0.716048
H	1.878024	-3.461943	1.412397
H	2.257968	-1.902195	0.707853
H	1.805431	2.966467	1.101917
H	2.526252	-0.243706	-1.521945
H	-4.803140	-1.888662	-0.703970
H	-3.081779	-1.867788	-2.826092
H	4.391157	2.093481	1.374485
H	3.112738	-4.593148	-0.522872
H	5.145435	-3.404019	-1.054369
H	4.488203	-1.862142	-0.285599

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	1.433446
O1	C11	1.324608
O2	C14	1.347414
O2	C22	1.342447
O3	C11	1.198259
O4	C12	1.201145
N5	C10	1.462131
N5	C8	1.460150
N5	C12	1.366480
N6	C12	1.418018
N6	C19	1.378291
N6	C20	1.362605
N7	C23	1.367450
N7	C20	1.297025
C8	C11	1.531906
C8	C9	1.525084
C8	H26	1.093137
C9	C13	1.520747
C9	H27	1.091866
C9	H28	1.089890
C10	C14	1.487571
C10	H30	1.089521
C10	H29	1.089133
C13	H33	1.091386
C13	H31	1.090496
C13	H32	1.089282
C14	C17	1.356749
C15	C16	1.512871
C15	H35	1.091829
C15	H34	1.091803
C16	C18	1.529551
C16	H37	1.094257
C16	H36	1.093339
C17	C21	1.425197
C17	H38	1.077736
C18	C24	1.495959
C18	H39	1.096260
C18	H40	1.091782
C19	C23	1.359449
C19	H41	1.076257
C20	H42	1.078862
C21	C22	1.353260
C21	H43	1.076914
C22	H44	1.077535
C23	H45	1.078095
C24	C25	1.326843
C24	H46	1.087399
C25	H48	1.084112
C25	H47	1.081893

Total SCF energy

	Value	Units
Total Energy	-1164.99695646	Eh
Nuclear Repulsion	2405.52529766	Eh
Electronic Energy	-3570.52225411	Eh
One Electron Energy	-6367.38524847	Eh
Two Electron Energy	2796.86299435	Eh
Potential Energy	-2325.08721237	Eh
Kinetic Energy	1160.09025591	Eh
Virial Ratio	2.00422959
Dispersion correction	-0.030326732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40282	-3.72347	-1.32065
y	-4.91990	5.17114	0.25124
z	9.22651	-8.51976	0.70675
μ [Debye]			3.86047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99695646	Eh
Final Single Point Energy	-1165.02728319
Nuclear Repulsion	2405.52529766	Eh
Dispersion correction	-0.030326732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License