pefurazoate_CONF8_gas

Title:	pefurazoate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211112
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_CONF8_gas
O	-0.216394	-1.141508	-0.327983
O	-2.635110	0.214703	-1.843708
O	-1.002895	-1.589052	1.728227
O	0.026959	1.802190	-2.139897
N	-0.473440	1.512885	0.065083
N	1.742958	1.388578	-0.720138
N	3.817063	0.729326	-1.071309
C	-0.221579	0.633917	1.203165
C	-0.860301	1.125637	2.496950
C	-1.869243	1.851169	-0.207758
C	-0.564260	-0.827288	0.913490
C	0.366357	1.571855	-1.010763
C	-0.406200	2.524137	2.884778
C	-2.724231	0.695810	-0.588508
C	-0.313447	-2.498097	-0.765573
C	1.051836	-3.152114	-0.848078
C	-3.608922	-0.045200	0.124900
C	1.789529	-3.308448	0.484650
C	2.500518	1.922127	0.298815
C	2.600591	0.695191	-1.520278
C	-4.089774	-1.056120	-0.756474
C	-3.459336	-0.841319	-1.934299
C	3.770936	1.501995	0.056576
C	2.447857	-2.059844	0.983661
C	2.343873	-1.579604	2.217021
H	0.856674	0.606476	1.380520
H	-1.949805	1.075727	2.443619
H	-0.581876	0.421325	3.280592
H	-1.887488	2.615437	-0.983192
H	-2.291747	2.304996	0.688597
H	-0.864860	2.830188	3.824352
H	0.675246	2.561846	3.027320
H	-0.664785	3.272218	2.134496
H	-0.771070	-2.457067	-1.754294
H	-0.977576	-3.060009	-0.107828
H	1.682126	-2.609282	-1.558883
H	0.891277	-4.141609	-1.285460
H	-3.880235	0.100538	1.157648
H	2.576178	-4.055863	0.337069
H	1.118856	-3.716499	1.245336
H	2.085220	2.572291	1.049339
H	2.259797	0.180556	-2.404556
H	-4.806316	-1.830319	-0.539882
H	-3.508860	-1.332798	-2.891861
H	4.658967	1.723777	0.626536
H	3.093200	-1.546502	0.275601
H	2.890731	-0.696105	2.519472
H	1.714390	-2.048557	2.963469

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	1.428719
O1	C11	1.327027
O2	C14	1.347195
O2	C22	1.342661
O3	C11	1.198533
O4	C12	1.201328
N5	C10	1.461897
N5	C8	1.459880
N5	C12	1.366082
N6	C12	1.418832
N6	C19	1.377257
N6	C20	1.362551
N7	C23	1.367944
N7	C20	1.297129
C8	C11	1.528549
C8	C9	1.524347
C8	H26	1.093086
C9	C13	1.520665
C9	H27	1.091950
C9	H28	1.089803
C10	C14	1.486886
C10	H30	1.089918
C10	H29	1.088915
C13	H32	1.091451
C13	H33	1.090603
C13	H31	1.089420
C14	C17	1.356733
C15	C16	1.516095
C15	H35	1.090615
C15	H34	1.090262
C16	C18	1.531272
C16	H36	1.094155
C16	H37	1.093701
C17	C21	1.424780
C17	H38	1.077691
C18	C24	1.497137
C18	H39	1.095092
C18	H40	1.093138
C19	C23	1.359835
C19	H41	1.076323
C20	H42	1.078396
C21	C22	1.353094
C21	H43	1.076907
C22	H44	1.077464
C23	H45	1.078258
C24	C25	1.327637
C24	H46	1.086893
C25	H48	1.083213
C25	H47	1.082174

Total SCF energy

	Value	Units
Total Energy	-1164.99546792	Eh
Nuclear Repulsion	2465.80553969	Eh
Electronic Energy	-3630.80100761	Eh
One Electron Energy	-6488.19062886	Eh
Two Electron Energy	2857.38962124	Eh
Potential Energy	-2325.09092859	Eh
Kinetic Energy	1160.09546066	Eh
Virial Ratio	2.00422380
Dispersion correction	-0.033383374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31002	-3.38636	-1.07633
y	-6.64533	6.41351	-0.23182
z	14.52236	-13.66293	0.85943
μ [Debye]			3.55019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99546792	Eh
Final Single Point Energy	-1165.0288513
Nuclear Repulsion	2465.80553969	Eh
Dispersion correction	-0.033383374	Eh

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