pefurazoate_CONF351_water

Title:	pefurazoate_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435380
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_CONF351_water
O	-0.518305	-1.874283	0.992536
O	-2.736435	0.612534	-1.750338
O	-0.256977	-0.862878	-0.982616
O	-0.231870	2.408819	-1.937728
N	-0.486616	1.599328	0.179992
N	1.615272	1.651036	-0.862809
N	3.585436	0.920200	-1.521997
C	-0.098254	0.461637	1.008276
C	-0.661022	0.508207	2.424595
C	-1.919024	1.909637	0.145387
C	-0.334337	-0.826376	0.221138
C	0.220730	1.904108	-0.934837
C	-0.259867	1.773770	3.165735
C	-2.742830	0.806365	-0.410883
C	-0.539729	-3.178776	0.387719
C	0.813736	-3.640625	-0.118901
C	-3.480790	-0.162306	0.186679
C	1.961890	-3.486688	0.881682
C	2.503171	1.973895	0.139987
C	2.327262	1.020179	-1.835744
C	-3.949055	-1.016367	-0.856142
C	-3.460975	-0.497682	-2.005522
C	3.707125	1.518971	-0.292569
C	2.517267	-2.098870	0.977156
C	2.697404	-1.418782	2.103940
H	0.986642	0.477931	1.136542
H	-1.744480	0.382098	2.441564
H	-0.252681	-0.350256	2.957919
H	-2.060938	2.837039	-0.406227
H	-2.252054	2.109418	1.161851
H	-0.687321	2.675998	2.727692
H	-0.596637	1.725631	4.200745
H	0.824773	1.896423	3.181802
H	-1.287731	-3.205546	-0.407472
H	-0.881573	-3.830106	1.190414
H	1.071277	-3.147151	-1.057635
H	0.689976	-4.698948	-0.359786
H	-3.668435	-0.262116	1.243772
H	2.771506	-4.145162	0.551950
H	1.660734	-3.843323	1.870713
H	2.218644	2.524637	1.021053
H	1.867399	0.646223	-2.736471
H	-4.566140	-1.894325	-0.758405
H	-3.555080	-0.786876	-3.039854
H	4.656459	1.597782	0.211937
H	2.817411	-1.642288	0.035652
H	3.146649	-0.433145	2.105216
H	2.414240	-1.825254	3.068352

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	C11	1.314157
O1	C15	1.438042
O2	C14	1.353422
O2	C22	1.350058
O3	C11	1.206789
O4	C12	1.210525
N5	C10	1.466043
N5	C8	1.459870
N5	C12	1.355018
N6	C12	1.419148
N6	C20	1.360703
N6	C19	1.377753
N7	C23	1.372890
N7	C20	1.300552
C8	H26	1.092574
C8	C9	1.524741
C8	C11	1.527841
C9	C13	1.520481
C9	H27	1.090905
C9	H28	1.090016
C10	H30	1.088127
C10	H29	1.088344
C10	C14	1.485026
C13	H32	1.089485
C13	H31	1.090236
C13	H33	1.091671
C14	C17	1.356462
C15	H35	1.088764
C15	H34	1.092040
C15	C16	1.517180
C16	C18	1.530725
C16	H36	1.091359
C16	H37	1.092424
C17	C21	1.426944
C17	H38	1.078248
C18	C24	1.497864
C18	H40	1.093648
C18	H39	1.094436
C19	C23	1.357780
C19	H41	1.077288
C20	H42	1.078251
C21	C22	1.352158
C21	H43	1.077570
C22	H44	1.078115
C23	H45	1.077948
C24	C25	1.328387
C24	H46	1.088569
C25	H47	1.083191
C25	H48	1.084201

Solvation input


CPCM Dielectric	-0.04530072Eh
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	-1165.01382624	Eh
Nuclear Repulsion	2453.76241670	Eh
Electronic Energy	-3618.77624294	Eh
One Electron Energy	-6465.28254892	Eh
Two Electron Energy	2846.50630598	Eh
Potential Energy	-2325.06491735	Eh
Kinetic Energy	1160.05109111	Eh
Virial Ratio	2.00427803
Dispersion correction	-0.032576082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23694	-4.88505	-1.64812
y	-12.11174	10.53928	-1.57246
z	19.45079	-16.02839	3.42240
μ [Debye]			10.44978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01382624	Eh
Final Single Point Energy	-1165.04640233
CPCM Dielectric	-0.04530072	Eh
Nuclear Repulsion	2453.7624167	Eh
Dispersion correction	-0.032576082	Eh

Report data

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