pefurazoate_CONF886_gas

Title:	pefurazoate_CONF886_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211099
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_CONF886_gas
O	0.930145	-1.856554	1.751156
O	-1.186909	-0.148378	-1.771377
O	1.169890	-1.225295	-0.383851
O	2.652977	2.424755	0.404311
N	0.633059	1.388403	0.261163
N	1.353362	2.915735	-1.381162
N	1.526287	4.550712	-2.852267
C	0.981497	0.464388	1.325304
C	0.175845	0.663613	2.611030
C	-0.782604	1.537611	-0.058223
C	1.005324	-0.959824	0.772144
C	1.611266	2.233019	-0.172119
C	0.285087	2.083474	3.149059
C	-1.446348	0.294101	-0.527373
C	1.042203	-3.241379	1.409833
C	-0.276275	-3.840025	0.958115
C	-2.319765	-0.544998	0.082847
C	-1.384020	-3.705757	1.991546
C	0.811059	2.441569	-2.559254
C	1.786087	4.188558	-1.637751
C	-2.604007	-1.582547	-0.853033
C	-1.879002	-1.286000	-1.955124
C	0.929500	3.467539	-3.440452
C	-2.667856	-4.395496	1.651724
C	-2.934974	-5.086740	0.550551
H	2.024328	0.675375	1.581391
H	-0.871393	0.384976	2.471030
H	0.563917	-0.029094	3.356735
H	-0.905904	2.337506	-0.786338
H	-1.317867	1.867304	0.836291
H	1.325969	2.368070	3.303026
H	-0.153322	2.823735	2.478876
H	-0.229308	2.169532	4.105724
H	1.386023	-3.722815	2.326548
H	1.807846	-3.379677	0.644544
H	-0.086728	-4.898855	0.756435
H	-0.581225	-3.391175	0.010439
H	-2.720634	-0.437268	1.077824
H	-1.599193	-2.646966	2.168934
H	-1.037188	-4.089162	2.958796
H	0.445869	1.436023	-2.666882
H	2.269838	4.787137	-0.882285
H	-3.247809	-2.434226	-0.710511
H	-1.764993	-1.770109	-2.910571
H	0.627029	3.482619	-4.475202
H	-3.446416	-4.307902	2.404018
H	-3.899235	-5.554568	0.405677
H	-2.213349	-5.222050	-0.244818

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	1.430664
O1	C11	1.329752
O2	C14	1.345601
O2	C22	1.344224
O3	C11	1.197448
O4	C12	1.205901
N5	C10	1.458894
N5	C8	1.451761
N5	C12	1.363084
N6	C12	1.412232
N6	C19	1.380879
N6	C20	1.368637
N7	C23	1.369445
N7	C20	1.293716
C8	C9	1.530313
C8	C11	1.528049
C8	H26	1.094346
C9	C13	1.522306
C9	H27	1.092678
C9	H28	1.089274
C10	C14	1.485589
C10	H30	1.093325
C10	H29	1.088663
C13	H32	1.090566
C13	H31	1.090017
C13	H33	1.089594
C14	C17	1.356213
C15	C16	1.516842
C15	H35	1.091331
C15	H34	1.091036
C16	C18	1.520890
C16	H36	1.094406
C16	H37	1.092040
C17	C21	1.425894
C17	H38	1.078091
C18	C24	1.496480
C18	H40	1.096752
C18	H39	1.094899
C19	C23	1.357628
C19	H41	1.075207
C20	H42	1.078444
C21	C22	1.352101
C21	H43	1.077103
C22	H44	1.077144
C23	H45	1.078158
C24	C25	1.327310
C24	H46	1.086174
C25	H48	1.082434
C25	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-1164.99708794	Eh
Nuclear Repulsion	2351.85056127	Eh
Electronic Energy	-3516.84764921	Eh
One Electron Energy	-6259.93950819	Eh
Two Electron Energy	2743.09185897	Eh
Potential Energy	-2325.08005842	Eh
Kinetic Energy	1160.08297047	Eh
Virial Ratio	2.00423601
Dispersion correction	-0.029313047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73671	11.17783	-1.55888
y	-18.56481	16.76688	-1.79793
z	16.91521	-15.43851	1.47670
μ [Debye]			7.11853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99708794	Eh
Final Single Point Energy	-1165.02640099
Nuclear Repulsion	2351.85056127	Eh
Dispersion correction	-0.029313047	Eh

Report data

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