pefurazoate_CONF86_gas

Title:	pefurazoate_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435506
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_CONF86_gas
O	-0.023545	-0.913210	0.841150
O	-3.154111	-0.155892	0.083552
O	-1.271836	-0.569519	2.666327
O	0.575332	0.928945	-1.972334
N	-0.448761	1.593382	-0.051833
N	1.894530	1.408890	-0.194047
N	4.008652	0.953184	0.232451
C	-0.487623	1.327131	1.385803
C	-1.484823	2.204502	2.134647
C	-1.721949	1.600413	-0.773686
C	-0.680652	-0.158366	1.708917
C	0.634238	1.271508	-0.818426
C	-1.218079	3.690425	1.948807
C	-2.361535	0.266880	-0.927673
C	-0.006355	-2.332047	1.040220
C	1.081761	-2.910697	0.162820
C	-2.294617	-0.687520	-1.885974
C	0.818366	-2.758727	-1.327800
C	2.359414	2.425822	0.613579
C	2.947307	0.562848	-0.399527
C	-3.099206	-1.772141	-1.427214
C	-3.589889	-1.389850	-0.225760
C	3.660337	2.119050	0.857666
C	1.918973	-3.237659	-2.220930
C	3.086654	-3.745842	-1.846663
H	0.498844	1.562918	1.793982
H	-2.510808	1.954046	1.859544
H	-1.404006	1.950410	3.191390
H	-1.545209	2.023321	-1.759785
H	-2.399060	2.283859	-0.260647
H	-1.931265	4.281868	2.521742
H	-0.220272	3.960708	2.299416
H	-1.294902	4.004316	0.907180
H	-0.988163	-2.738616	0.783891
H	0.186274	-2.554434	2.091510
H	1.175644	-3.971261	0.413102
H	2.035561	-2.449109	0.434787
H	-1.724282	-0.627450	-2.797301
H	0.612001	-1.713715	-1.574547
H	-0.104080	-3.290737	-1.588602
H	1.753618	3.272844	0.886337
H	2.857326	-0.323151	-1.010043
H	-3.289449	-2.705973	-1.929496
H	-4.240372	-1.865105	0.489209
H	4.371084	2.680988	1.442148
H	1.719782	-3.135381	-3.283434
H	3.821487	-4.052606	-2.578055
H	3.364277	-3.879148	-0.809073

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	1.432837
O1	C11	1.324613
O2	C22	1.344704
O2	C14	1.352586
O3	C11	1.197990
O4	C12	1.205124
N5	C8	1.462599
N5	C10	1.463601
N5	C12	1.365340
N6	C20	1.366144
N6	C12	1.413173
N6	C19	1.379321
N7	C23	1.368013
N7	C20	1.295458
C8	C9	1.524780
C8	C11	1.532437
C8	H26	1.093308
C9	H27	1.091355
C9	H28	1.089862
C9	C13	1.521071
C10	H29	1.087419
C10	H30	1.090315
C10	C14	1.486974
C13	H32	1.091604
C13	H31	1.089355
C13	H33	1.090604
C14	C17	1.354141
C15	C16	1.512833
C15	H35	1.091683
C15	H34	1.093138
C16	H37	1.093967
C16	H36	1.093733
C16	C18	1.521322
C17	H38	1.076758
C17	C21	1.426263
C18	H39	1.093399
C18	C24	1.496126
C18	H40	1.096339
C19	C23	1.358708
C19	H41	1.076491
C20	H42	1.079732
C21	C22	1.352926
C21	H43	1.077275
C22	H44	1.077115
C23	H45	1.078218
C24	C25	1.327330
C24	H46	1.085842
C25	H48	1.082330
C25	H47	1.081211

Total SCF energy

	Value	Units
Total Energy	-1164.99840223	Eh
Nuclear Repulsion	2425.27965268	Eh
Electronic Energy	-3590.27805492	Eh
One Electron Energy	-6406.80200249	Eh
Two Electron Energy	2816.52394757	Eh
Potential Energy	-2325.07828395	Eh
Kinetic Energy	1160.07988171	Eh
Virial Ratio	2.00423981
Dispersion correction	-0.031307400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04947	-1.32697	-1.27750
y	-4.76143	5.00522	0.24379
z	1.25180	-1.02843	0.22337
μ [Debye]			3.35414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99840223	Eh
Final Single Point Energy	-1165.02970963
Nuclear Repulsion	2425.27965268	Eh
Dispersion correction	-0.031307400	Eh

Report data

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