pefurazoate_CONF496_water

Title:	pefurazoate_CONF496_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210897
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_CONF496_water
O	1.028209	-1.470469	0.834795
O	-2.468119	-0.643988	0.255433
O	0.410310	-0.579139	-1.119983
O	-0.548537	2.506385	-2.114554
N	-0.347580	1.754282	0.026889
N	1.537190	2.354358	-1.241005
N	3.540890	2.257447	-2.149184
C	0.436675	0.821150	0.833989
C	-0.054280	0.689839	2.274153
C	-1.808783	1.691291	0.126256
C	0.590649	-0.494366	0.069975
C	0.128795	2.197143	-1.159733
C	-0.039575	2.016274	3.018072
C	-2.425255	0.488407	-0.490647
C	1.307649	-2.750978	0.235227
C	0.057192	-3.584407	0.056366
C	-2.971752	0.252964	-1.707437
C	-0.711792	-3.839345	1.355372
C	2.393052	2.975629	-0.357032
C	2.286411	1.951532	-2.302121
C	-3.372583	-1.117735	-1.712280
C	-3.039242	-1.609447	-0.496826
C	3.616213	2.905732	-0.941468
C	0.094762	-4.614827	2.346734
C	0.543185	-4.140239	3.503065
H	1.457638	1.202852	0.916934
H	-1.039355	0.225044	2.326413
H	0.624767	0.004280	2.779104
H	-2.218439	2.581474	-0.344601
H	-2.083580	1.760624	1.177437
H	-0.284953	1.859591	4.068152
H	0.948127	2.479048	2.976879
H	-0.756989	2.736403	2.623425
H	1.997216	-3.226576	0.930826
H	1.827816	-2.614268	-0.713428
H	0.375848	-4.537108	-0.376182
H	-0.603559	-3.124335	-0.681212
H	-3.072951	0.967872	-2.508130
H	-1.616278	-4.401863	1.107035
H	-1.042548	-2.895228	1.795525
H	2.061821	3.436463	0.558479
H	1.860164	1.426471	-3.141896
H	-3.850349	-1.660691	-2.511622
H	-3.163034	-2.576324	-0.035155
H	4.546340	3.295114	-0.560210
H	0.342478	-5.635374	2.065203
H	1.138847	-4.747683	4.172844
H	0.332101	-3.126245	3.824074

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	1.441274
O1	C11	1.314985
O2	C14	1.356758
O2	C22	1.350624
O3	C11	1.206528
O4	C12	1.210823
N5	C10	1.465932
N5	C8	1.461917
N5	C12	1.353193
N6	C12	1.419471
N6	C19	1.378363
N6	C20	1.359988
N7	C23	1.372780
N7	C20	1.300266
C8	C11	1.529055
C8	C9	1.527204
C8	H26	1.093134
C9	C13	1.520875
C9	H27	1.090476
C9	H28	1.089069
C10	C14	1.485778
C10	H30	1.088716
C10	H29	1.087175
C13	H32	1.091518
C13	H33	1.090420
C13	H31	1.089692
C14	C17	1.354500
C15	C16	1.513353
C15	H35	1.090509
C15	H34	1.088832
C16	C18	1.530930
C16	H36	1.093745
C16	H37	1.091915
C17	C21	1.428112
C17	H38	1.078167
C18	C24	1.494891
C18	H39	1.093706
C18	H40	1.092928
C19	C23	1.357414
C19	H41	1.077145
C20	H42	1.078238
C21	C22	1.352858
C21	H43	1.077965
C22	H44	1.078571
C23	H45	1.078013
C24	C25	1.327938
C24	H46	1.087262
C25	H48	1.084337
C25	H47	1.082777

Solvation input


CPCM Dielectric	-0.04294033Eh
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	-1165.01624301	Eh
Nuclear Repulsion	2383.91609211	Eh
Electronic Energy	-3548.93233512	Eh
One Electron Energy	-6324.88565683	Eh
Two Electron Energy	2775.95332171	Eh
Potential Energy	-2325.04651213	Eh
Kinetic Energy	1160.03026913	Eh
Virial Ratio	2.00429814
Dispersion correction	-0.029389004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27446	1.34144	-0.93302
y	-15.22956	13.90769	-1.32187
z	19.44456	-16.40601	3.03855
μ [Debye]			8.75009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01624301	Eh
Final Single Point Energy	-1165.04563201
CPCM Dielectric	-0.04294033	Eh
Nuclear Repulsion	2383.91609211	Eh
Dispersion correction	-0.029389004	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License