pefurazoate_CONF185_gas

Title:	pefurazoate_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211276
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_CONF185_gas
O	0.603560	-0.569729	0.776017
O	-3.225956	-0.030852	0.255308
O	-0.967723	-0.355833	2.355040
O	0.485167	0.890004	-2.266633
N	-0.396299	1.738602	-0.339883
N	1.900749	1.870942	-0.793308
N	4.098923	1.853790	-0.628038
C	-0.220465	1.595998	1.108746
C	-1.192065	2.455715	1.909473
C	-1.744354	1.529499	-0.867409
C	-0.270384	0.115969	1.502828
C	0.621330	1.434668	-1.201424
C	-0.735352	2.669823	3.346652
C	-2.284320	0.150441	-0.697942
C	0.589978	-1.995653	0.874624
C	1.419316	-2.536601	-0.270299
C	-2.014748	-1.032644	-1.304508
C	1.437963	-4.067674	-0.310394
C	2.254828	3.043315	-0.158643
C	3.063397	1.207639	-1.060634
C	-2.841466	-2.004532	-0.670285
C	-3.549348	-1.333550	0.268419
C	3.610108	3.005864	-0.073406
C	0.087623	-4.674363	-0.542127
C	-0.306379	-5.215965	-1.687228
H	0.789415	1.933183	1.354064
H	-1.264364	3.425348	1.409414
H	-2.191085	2.017897	1.907377
H	-1.727728	1.791176	-1.923402
H	-2.410774	2.241914	-0.380840
H	0.250560	3.136424	3.387046
H	-1.428600	3.327023	3.870321
H	-0.691563	1.734398	3.900303
H	-0.441496	-2.348042	0.821458
H	1.001410	-2.302522	1.840865
H	2.445360	-2.169159	-0.181451
H	1.023075	-2.157370	-1.215521
H	-1.309862	-1.188232	-2.103624
H	1.857101	-4.451229	0.625438
H	2.118652	-4.384239	-1.103092
H	1.532770	3.791625	0.119848
H	3.068735	0.251589	-1.559551
H	-2.894910	-3.057644	-0.890309
H	-4.289526	-1.640079	0.988263
H	4.265028	3.751322	0.348545
H	-0.611222	-4.652918	0.289205
H	-1.298948	-5.627900	-1.810566
H	0.347897	-5.265591	-2.549487

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	1.429394
O1	C11	1.327484
O2	C14	1.352121
O2	C22	1.342303
O3	C11	1.197975
O4	C12	1.204105
N5	C8	1.466213
N5	C10	1.462621
N5	C12	1.367552
N6	C12	1.412022
N6	C19	1.379359
N6	C20	1.364985
N7	C23	1.368880
N7	C20	1.294977
C8	C11	1.532409
C8	C9	1.524560
C8	H26	1.092581
C9	C13	1.523126
C9	H27	1.093377
C9	H28	1.090747
C10	C14	1.490665
C10	H30	1.090138
C10	H29	1.088059
C13	H31	1.091499
C13	H32	1.089373
C13	H33	1.087873
C14	C17	1.356570
C15	C16	1.513696
C15	H35	1.094105
C15	H34	1.091303
C16	C18	1.531711
C16	H36	1.093469
C16	H37	1.092826
C17	C21	1.424875
C17	H38	1.076874
C18	C24	1.498396
C18	H39	1.094793
C18	H40	1.091751
C19	C23	1.358474
C19	H41	1.076519
C20	H42	1.078415
C21	C22	1.353691
C21	H43	1.077178
C22	H44	1.077032
C23	H45	1.078272
C24	C25	1.326585
C24	H46	1.086258
C25	H48	1.083527
C25	H47	1.081710

Total SCF energy

	Value	Units
Total Energy	-1164.99576597	Eh
Nuclear Repulsion	2393.04723316	Eh
Electronic Energy	-3558.04299913	Eh
One Electron Energy	-6342.42015833	Eh
Two Electron Energy	2784.37715920	Eh
Potential Energy	-2325.07722687	Eh
Kinetic Energy	1160.08146090	Eh
Virial Ratio	2.00423617
Dispersion correction	-0.030117361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88681	0.92818	-0.95863
y	-10.80827	10.80237	-0.00590
z	6.55616	-6.03910	0.51706
μ [Debye]			2.76852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99576597	Eh
Final Single Point Energy	-1165.02588333
Nuclear Repulsion	2393.04723316	Eh
Dispersion correction	-0.030117361	Eh

Report data

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