pefurazoate_CONF1037_water

Title:	pefurazoate_CONF1037_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210961
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_CONF1037_water
O	-0.099701	-1.109608	1.156202
O	-1.733825	-0.359674	-1.907207
O	-1.579059	-0.446507	2.692991
O	0.012367	2.592321	-1.793213
N	-0.549920	1.487406	0.109720
N	1.696406	1.914223	-0.437677
N	3.673382	1.027601	-0.041463
C	-0.264433	1.205473	1.514253
C	-0.833053	2.266070	2.451508
C	-1.957738	1.435637	-0.286064
C	-0.743095	-0.201939	1.859717
C	0.321135	2.029380	-0.763985
C	-0.315413	3.656472	2.119445
C	-2.355256	0.100234	-0.795905
C	-0.402395	-2.498672	1.376407
C	0.651288	-3.325412	0.677581
C	-3.279531	-0.797121	-0.378943
C	0.644538	-3.189879	-0.836946
C	2.614683	2.927532	-0.594796
C	2.398582	0.790048	-0.114160
C	-3.225602	-1.887378	-1.300835
C	-2.267595	-1.568389	-2.199126
C	3.818760	2.362413	-0.327298
C	1.678209	-4.001182	-1.551947
C	2.580134	-4.805473	-0.999748
H	0.815751	1.200521	1.661959
H	-1.924467	2.261441	2.450703
H	-0.529790	1.997121	3.464697
H	-2.155451	2.212621	-1.023369
H	-2.583434	1.673552	0.572903
H	-0.680700	4.017192	1.156617
H	-0.645181	4.371449	2.872358
H	0.775985	3.686847	2.098218
H	-1.402070	-2.709911	0.989161
H	-0.396520	-2.708627	2.446899
H	0.463641	-4.366090	0.953984
H	1.634503	-3.073913	1.085224
H	-3.921283	-0.695914	0.481369
H	0.770761	-2.143214	-1.133617
H	-0.341807	-3.469141	-1.223332
H	2.329834	3.933355	-0.851975
H	1.927217	-0.169210	0.027005
H	-3.817404	-2.787850	-1.287156
H	-1.873881	-2.074327	-3.065604
H	4.783526	2.842689	-0.322192
H	1.666870	-3.902971	-2.633497
H	3.286471	-5.352032	-1.611422
H	2.656164	-4.958813	0.069797

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	1.438615
O1	C11	1.316340
O2	C14	1.353767
O2	C22	1.353188
O3	C11	1.205402
O4	C12	1.213075
N5	C10	1.463310
N5	C8	1.460720
N5	C12	1.347528
N6	C12	1.418136
N6	C19	1.376486
N6	C20	1.364362
N7	C23	1.372793
N7	C20	1.298781
C8	C11	1.526195
C8	C9	1.525333
C8	H26	1.090247
C9	C13	1.520340
C9	H27	1.091424
C9	H28	1.091263
C10	C14	1.483664
C10	H29	1.089226
C10	H30	1.089001
C13	H33	1.092027
C13	H31	1.091142
C13	H32	1.089411
C14	C17	1.354026
C15	C16	1.510664
C15	H34	1.092672
C15	H35	1.090903
C16	C18	1.520594
C16	H37	1.093680
C16	H36	1.092987
C17	C21	1.428794
C17	H38	1.078066
C18	C24	1.495966
C18	H40	1.095517
C18	H39	1.095196
C19	C23	1.356730
C19	H41	1.076550
C20	H42	1.078095
C21	C22	1.351465
C21	H43	1.077621
C22	H44	1.077853
C23	H45	1.077713
C24	C25	1.328637
C24	H46	1.086059
C25	H48	1.083153
C25	H47	1.082490

Solvation input


CPCM Dielectric	-0.04243527Eh
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	-1165.01621089	Eh
Nuclear Repulsion	2378.16071598	Eh
Electronic Energy	-3543.17692687	Eh
One Electron Energy	-6312.44052719	Eh
Two Electron Energy	2769.26360032	Eh
Potential Energy	-2325.05266600	Eh
Kinetic Energy	1160.03645511	Eh
Virial Ratio	2.00429276
Dispersion correction	-0.029561390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59352	-1.98184	-1.38832
y	-9.32863	8.83762	-0.49101
z	6.57019	-5.50944	1.06075
μ [Debye]			4.61301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01621089	Eh
Final Single Point Energy	-1165.04577228
CPCM Dielectric	-0.04243527	Eh
Nuclear Repulsion	2378.16071598	Eh
Dispersion correction	-0.029561390	Eh

Report data

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