pefurazoate_CONF589_water

Title:	pefurazoate_CONF589_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435361
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_CONF589_water
O	0.155078	-0.888492	1.051492
O	-1.573300	-0.365998	-1.832688
O	-1.165163	-0.337246	2.766052
O	-0.229324	2.780642	-1.877338
N	-0.545831	1.642047	0.062544
N	1.602191	2.282173	-0.639486
N	3.676736	1.589316	-0.385095
C	-0.138803	1.409084	1.445948
C	-0.737306	2.430825	2.407435
C	-1.960558	1.427864	-0.243166
C	-0.459147	-0.029771	1.838677
C	0.203889	2.259727	-0.870871
C	-0.363302	3.855227	2.028851
C	-2.226561	0.048464	-0.722272
C	-0.092935	-2.289912	1.244659
C	0.652022	-3.045933	0.168814
C	-3.032849	-0.938334	-0.264910
C	0.305493	-4.533377	0.221293
C	2.405522	3.379426	-0.851277
C	2.428420	1.229700	-0.373050
C	-2.861369	-2.042606	-1.156071
C	-1.961713	-1.639206	-2.080481
C	3.673628	2.932316	-0.670399
C	0.972417	-5.299857	-0.874783
C	1.829030	-6.298201	-0.696168
H	0.945375	1.503458	1.518946
H	-1.822710	2.332338	2.471072
H	-0.352052	2.205504	3.403030
H	-2.290094	2.168923	-0.970211
H	-2.556850	1.602049	0.651708
H	0.718072	3.978492	1.939655
H	-0.817269	4.166930	1.086913
H	-0.707047	4.551449	2.793057
H	-1.166727	-2.477992	1.176034
H	0.244134	-2.587474	2.240109
H	1.729494	-2.911831	0.291872
H	0.383817	-2.644822	-0.812220
H	-3.665611	-0.890794	0.606705
H	-0.780320	-4.642223	0.123589
H	0.579389	-4.952536	1.192890
H	2.008010	4.353359	-1.080615
H	2.060797	0.228644	-0.213522
H	-3.338747	-3.007395	-1.104866
H	-1.521840	-2.120838	-2.938700
H	4.586195	3.502943	-0.727269
H	0.724302	-4.991822	-1.887403
H	2.279419	-6.814573	-1.534262
H	2.108901	-6.641520	0.293440

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	1.436246
O1	C11	1.316941
O2	C22	1.354003
O2	C14	1.353349
O3	C11	1.205414
O4	C12	1.213261
N5	C8	1.460736
N5	C10	1.463142
N5	C12	1.347172
N6	C20	1.364310
N6	C19	1.376285
N6	C12	1.417495
N7	C20	1.299139
N7	C23	1.372974
C8	C9	1.525325
C8	C11	1.525503
C8	H26	1.090723
C9	H27	1.091719
C9	C13	1.520568
C9	H28	1.091054
C10	H29	1.089200
C10	H30	1.089359
C10	C14	1.484266
C13	H32	1.091097
C13	H33	1.089448
C13	H31	1.092026
C14	C17	1.353902
C15	C16	1.511281
C15	H35	1.092282
C15	H34	1.092297
C16	H36	1.092736
C16	C18	1.528177
C16	H37	1.093276
C17	H38	1.078128
C17	C21	1.429332
C18	H40	1.093030
C18	C24	1.494544
C18	H39	1.095620
C19	C23	1.356730
C19	H41	1.076642
C20	H42	1.078290
C21	C22	1.351535
C21	H43	1.077650
C22	H44	1.077960
C23	H45	1.077788
C24	C25	1.327547
C24	H46	1.087127
C25	H47	1.082540
C25	H48	1.084214

Solvation input


CPCM Dielectric	-0.04307123Eh
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	-1165.01692718	Eh
Nuclear Repulsion	2344.13371667	Eh
Electronic Energy	-3509.15064384	Eh
One Electron Energy	-6244.18447364	Eh
Two Electron Energy	2735.03382979	Eh
Potential Energy	-2325.05455901	Eh
Kinetic Energy	1160.03763183	Eh
Virial Ratio	2.00429236
Dispersion correction	-0.028654299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89337	-0.39571	-1.28909
y	-12.93459	12.31853	-0.61605
z	7.77223	-6.66380	1.10843
μ [Debye]			4.59628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01692718	Eh
Final Single Point Energy	-1165.04558147
CPCM Dielectric	-0.04307123	Eh
Nuclear Repulsion	2344.13371667	Eh
Dispersion correction	-0.028654299	Eh

Report data

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