pefurazoate_CONF2096_water

Title:	pefurazoate_CONF2096_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210927
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_CONF2096_water
O	0.728199	-2.222536	0.493295
O	-1.766621	0.491666	-1.461484
O	0.705954	-1.101648	-1.434185
O	2.443344	1.393186	-1.559822
N	0.808901	1.289866	0.018163
N	0.977951	3.115000	-1.450232
N	0.393893	5.239046	-1.435907
C	1.368738	0.060527	0.570650
C	1.180327	-0.046941	2.082889
C	-0.590119	1.570852	0.360231
C	0.875302	-1.139520	-0.240545
C	1.464528	1.855933	-1.016058
C	1.743335	1.153098	2.827816
C	-1.516099	0.521987	-0.131293
C	0.255115	-3.419015	-0.147311
C	-0.046109	-4.433142	0.930733
C	-2.169992	-0.493347	0.483128
C	-1.164505	-4.004185	1.881843
C	0.909640	3.507679	-2.767543
C	0.666175	4.207625	-0.695002
C	-2.862708	-1.204562	-0.542405
C	-2.572727	-0.565432	-1.698291
C	0.530408	4.809394	-2.732953
C	-1.495887	-5.080405	2.864905
C	-1.381024	-4.968276	4.183000
H	2.447507	0.092006	0.391953
H	0.134376	-0.208391	2.351869
H	1.711380	-0.940179	2.410490
H	-0.889704	2.536790	-0.035857
H	-0.688457	1.650421	1.441222
H	1.693910	0.983672	3.902949
H	2.789064	1.323423	2.567748
H	1.198679	2.075236	2.621909
H	1.021353	-3.792008	-0.829772
H	-0.641363	-3.192769	-0.729131
H	0.862016	-4.659412	1.495606
H	-0.331276	-5.357919	0.422536
H	-2.157076	-0.714238	1.538490
H	-2.056453	-3.769015	1.290367
H	-0.885630	-3.091276	2.412966
H	1.107396	2.834622	-3.583928
H	0.695849	4.198269	0.383393
H	-3.489312	-2.074054	-0.430438
H	-2.866695	-0.730121	-2.722333
H	0.345532	5.462598	-3.569981
H	-1.839688	-6.021502	2.442820
H	-1.627026	-5.788031	4.845941
H	-1.035510	-4.052610	4.649833

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	1.437271
O1	C11	1.316467
O2	C14	1.353916
O2	C22	1.350311
O3	C11	1.206188
O4	C12	1.211567
N5	C10	1.467386
N5	C8	1.459429
N5	C12	1.349034
N6	C12	1.417926
N6	C19	1.376289
N6	C20	1.364334
N7	C23	1.373159
N7	C20	1.298810
C8	C11	1.530238
C8	C9	1.527716
C8	H26	1.093922
C9	C13	1.520522
C9	H27	1.091984
C9	H28	1.089593
C10	C14	1.482954
C10	H30	1.088367
C10	H29	1.086128
C13	H32	1.090961
C13	H33	1.090590
C13	H31	1.089522
C14	C17	1.354988
C15	C16	1.510420
C15	H35	1.092417
C15	H34	1.091786
C16	C18	1.529518
C16	H36	1.093147
C16	H37	1.093068
C17	C21	1.427375
C17	H38	1.078308
C18	C24	1.494816
C18	H39	1.095774
C18	H40	1.092367
C19	C23	1.356273
C19	H41	1.076382
C20	H42	1.078844
C21	C22	1.352275
C21	H43	1.077583
C22	H44	1.078055
C23	H45	1.077715
C24	C25	1.327833
C24	H46	1.087207
C25	H48	1.084323
C25	H47	1.082592

Solvation input


CPCM Dielectric	-0.04973274Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01659862	Eh
Nuclear Repulsion	2332.72960546	Eh
Electronic Energy	-3497.74620409	Eh
One Electron Energy	-6222.12610223	Eh
Two Electron Energy	2724.37989815	Eh
Potential Energy	-2325.05345652	Eh
Kinetic Energy	1160.03685789	Eh
Virial Ratio	2.00429274
Dispersion correction	-0.027974032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.30879	2.95315	-1.35565
y	-21.54912	19.21451	-2.33462
z	22.09890	-19.78694	2.31196
μ [Debye]			9.03442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01659862	Eh
Final Single Point Energy	-1165.04457266
CPCM Dielectric	-0.04973274	Eh
Nuclear Repulsion	2332.72960546	Eh
Dispersion correction	-0.027974032	Eh

Report data

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