pefurazoate_CONF612_water

Title:	pefurazoate_CONF612_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435358
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_CONF612_water
O	0.873122	-1.592757	0.711149
O	-2.270668	-0.684281	0.278399
O	0.413466	-0.553823	-1.210439
O	-0.609404	2.596938	-1.981024
N	-0.257618	1.744738	0.102098
N	1.532581	2.418137	-1.263083
N	3.467034	2.419326	-2.314313
C	0.563365	0.755563	0.799095
C	0.209510	0.599756	2.275891
C	-1.709525	1.677576	0.299451
C	0.579270	-0.538993	-0.014731
C	0.136200	2.244672	-1.094490
C	0.309128	1.909002	3.042572
C	-2.361281	0.513120	-0.352355
C	0.975473	-2.868960	0.056541
C	1.424626	-3.880888	1.084303
C	-3.020162	0.361102	-1.525071
C	0.462703	-4.061814	2.260505
C	2.442699	2.986170	-0.398164
C	2.208568	2.106252	-2.402143
C	-3.348801	-1.024620	-1.627244
C	-2.860825	-1.608502	-0.509730
C	3.621644	2.979496	-1.070471
C	-0.872224	-4.588818	1.843086
C	-2.028029	-3.957929	2.014954
H	1.603253	1.092415	0.784115
H	-0.773603	0.146471	2.410203
H	0.922644	-0.105692	2.700742
H	-2.148635	2.594147	-0.086322
H	-1.908668	1.679729	1.370297
H	-0.428823	2.645943	2.724610
H	0.150533	1.732619	4.106058
H	1.296487	2.360285	2.929630
H	1.697123	-2.808143	-0.759824
H	0.003334	-3.133910	-0.366374
H	2.413740	-3.607259	1.458758
H	1.548411	-4.831734	0.559473
H	-3.237792	1.139063	-2.238283
H	0.342401	-3.122474	2.804638
H	0.920297	-4.768354	2.959010
H	2.170928	3.374899	0.568741
H	1.729238	1.636621	-3.246081
H	-3.876640	-1.515626	-2.428427
H	-2.868151	-2.623648	-0.146790
H	4.573011	3.355083	-0.730367
H	-0.870073	-5.563844	1.361788
H	-2.966304	-4.398350	1.701084
H	-2.080671	-2.981457	2.483092

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	1.437943
O1	C11	1.312886
O2	C22	1.350414
O2	C14	1.356404
O3	C11	1.207240
O4	C12	1.210768
N5	C10	1.466797
N5	C12	1.355304
N5	C8	1.462288
N6	C20	1.360768
N6	C19	1.378064
N6	C12	1.417178
N7	C20	1.299795
N7	C23	1.372894
C8	H26	1.093188
C8	C11	1.529196
C8	C9	1.526570
C9	C13	1.520476
C9	H27	1.090880
C9	H28	1.089365
C10	H30	1.089208
C10	H29	1.087079
C10	C14	1.485124
C13	H33	1.091462
C13	H31	1.090300
C13	H32	1.089617
C14	C17	1.353697
C15	H34	1.091297
C15	C16	1.510639
C15	H35	1.092753
C16	H36	1.092445
C16	C18	1.530190
C16	H37	1.093104
C17	H38	1.077617
C17	C21	1.427819
C18	H40	1.093847
C18	H39	1.092206
C18	C24	1.494658
C19	H41	1.076975
C19	C23	1.357186
C20	H42	1.078212
C21	C22	1.351990
C21	H43	1.077773
C22	H44	1.078100
C23	H45	1.077885
C24	H46	1.087349
C24	C25	1.327948
C25	H48	1.084169
C25	H47	1.082980

Solvation input


CPCM Dielectric	-0.04383657Eh
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	-1165.01734232	Eh
Nuclear Repulsion	2380.70545989	Eh
Electronic Energy	-3545.72280221	Eh
One Electron Energy	-6318.52265928	Eh
Two Electron Energy	2772.79985707	Eh
Potential Energy	-2325.06122880	Eh
Kinetic Energy	1160.04388648	Eh
Virial Ratio	2.00428730
Dispersion correction	-0.029031528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66716	1.21522	-0.45193
y	-16.18509	14.61078	-1.57431
z	19.98752	-16.64613	3.34139
μ [Debye]			9.45863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01734232	Eh
Final Single Point Energy	-1165.04637385
CPCM Dielectric	-0.04383657	Eh
Nuclear Repulsion	2380.70545989	Eh
Dispersion correction	-0.029031528	Eh

Report data

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