pefurazoate_CONF828_water

Title:	pefurazoate_CONF828_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435344
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_CONF828_water
O	0.622815	-1.787490	0.351578
O	-2.551923	0.122807	-1.471116
O	0.246849	-0.793941	-1.608437
O	-0.392349	3.848120	-0.549343
N	-0.179266	1.613368	-0.187111
N	1.528525	2.864089	-1.218640
N	3.441455	3.773887	-1.827760
C	0.715200	0.575298	0.319621
C	0.692218	0.480786	1.847704
C	-1.578846	1.531214	0.247081
C	0.470734	-0.737503	-0.423245
C	0.250223	2.819924	-0.617583
C	0.999794	1.813123	2.512872
C	-2.218982	0.260846	-0.164900
C	0.438330	-3.094481	-0.217699
C	0.481347	-4.098409	0.909835
C	-2.550485	-0.864502	0.513655
C	-0.646113	-3.925890	1.928373
C	2.124855	1.971988	-2.087423
C	2.367819	3.935228	-1.116441
C	-3.113313	-1.761987	-0.443081
C	-3.080409	-1.109636	-1.627178
C	3.294004	2.556059	-2.447042
C	-0.625705	-5.004422	2.963115
C	-0.449073	-4.807283	4.264269
H	1.739536	0.846075	0.051233
H	-0.257699	0.083756	2.210726
H	1.453364	-0.241223	2.142257
H	-2.119572	2.374342	-0.177477
H	-1.654686	1.628691	1.331521
H	1.954708	2.218403	2.173174
H	0.233859	2.568702	2.331945
H	1.069486	1.684209	3.592597
H	1.230359	-3.289252	-0.943363
H	-0.521371	-3.133523	-0.738068
H	1.451683	-4.055195	1.411193
H	0.414434	-5.088708	0.451896
H	-2.406269	-1.038537	1.567946
H	-1.604311	-3.954560	1.397796
H	-0.579373	-2.948694	2.411836
H	1.659568	1.051902	-2.395350
H	2.145436	4.783206	-0.488824
H	-3.489577	-2.756786	-0.269688
H	-3.397341	-1.377259	-2.622270
H	4.036769	2.168786	-3.125369
H	-0.755584	-6.019525	2.596472
H	-0.434665	-5.631444	4.965967
H	-0.310852	-3.814550	4.677888

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	1.313755
O1	C15	1.437476
O2	C22	1.350025
O2	C14	1.355029
O3	C11	1.207472
O4	C12	1.214390
N5	C10	1.467684
N5	C12	1.351127
N5	C8	1.460971
N6	C20	1.364624
N6	C19	1.380666
N6	C12	1.413250
N7	C20	1.297960
N7	C23	1.374175
C8	H26	1.092985
C8	C11	1.528090
C8	C9	1.531175
C9	H28	1.089680
C9	C13	1.520583
C9	H27	1.091678
C10	H30	1.091450
C10	H29	1.087887
C10	C14	1.480992
C13	H33	1.089625
C13	H31	1.091562
C13	H32	1.091004
C14	C17	1.355264
C15	H34	1.091711
C15	C16	1.510316
C15	H35	1.092398
C16	H37	1.093105
C16	H36	1.093060
C16	C18	1.529166
C17	H38	1.078247
C17	C21	1.427445
C18	H40	1.092292
C18	H39	1.095663
C18	C24	1.494770
C19	H41	1.076043
C19	C23	1.355498
C20	H42	1.078158
C21	C22	1.352306
C21	H43	1.077620
C22	H44	1.078089
C23	H45	1.077872
C24	C25	1.327804
C24	H46	1.087074
C25	H48	1.084299
C25	H47	1.082511

Solvation input


CPCM Dielectric	-0.04403078Eh
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	-1165.01788921	Eh
Nuclear Repulsion	2334.32304626	Eh
Electronic Energy	-3499.34093548	Eh
One Electron Energy	-6224.63966255	Eh
Two Electron Energy	2725.29872707	Eh
Potential Energy	-2325.04020692	Eh
Kinetic Energy	1160.02231771	Eh
Virial Ratio	2.00430644
Dispersion correction	-0.028543747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42607	-0.31182	-0.73788
y	-22.39849	18.97387	-3.42462
z	21.00424	-18.96327	2.04097
μ [Debye]			10.30544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01788921	Eh
Final Single Point Energy	-1165.04643296
CPCM Dielectric	-0.04403078	Eh
Nuclear Repulsion	2334.32304626	Eh
Dispersion correction	-0.028543747	Eh

Report data

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