pefurazoate_CONF342_water

Title:	pefurazoate_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435382
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_CONF342_water
O	-0.389276	-1.035257	-0.975724
O	1.516373	-0.441775	1.449546
O	-2.268110	-0.651049	-2.135455
O	0.321711	1.469231	-2.200958
N	-0.333131	1.479763	-0.040029
N	1.756157	2.349363	-0.675918
N	3.934420	2.666715	-0.681162
C	-1.614262	0.899309	-0.420709
C	-2.576521	1.929021	-1.004778
C	0.002330	1.448391	1.384543
C	-1.455288	-0.334464	-1.300890
C	0.529324	1.735224	-1.033424
C	-2.822862	3.087399	-0.051470
C	0.333167	0.080680	1.847414
C	-0.100996	-2.268920	-1.652704
C	-0.288707	-3.445576	-0.720304
C	-0.343491	-0.821302	2.596917
C	-1.702996	-3.584733	-0.160040
C	1.978787	3.509557	0.031973
C	2.970582	1.894797	-1.087798
C	0.481059	-1.984733	2.664655
C	1.590697	-1.696185	1.947930
C	3.325381	3.683524	0.009546
C	-1.834498	-4.818554	0.673697
C	-2.123687	-4.835614	1.969463
H	-2.063413	0.520502	0.504511
H	-2.204708	2.300637	-1.960724
H	-3.522015	1.426825	-1.210114
H	-0.857350	1.814871	1.943909
H	0.815183	2.136894	1.601404
H	-3.551581	3.778082	-0.474753
H	-3.218014	2.741796	0.905722
H	-1.915565	3.659662	0.146077
H	0.939630	-2.199969	-1.968985
H	-0.719403	-2.370019	-2.544191
H	0.422676	-3.380321	0.105057
H	-0.025241	-4.340180	-1.291682
H	-1.313593	-0.675769	3.044768
H	-2.417427	-3.626754	-0.989001
H	-1.957920	-2.710303	0.443981
H	1.183871	4.109945	0.441276
H	3.081390	0.989227	-1.663166
H	0.267134	-2.912573	3.169165
H	2.482922	-2.255871	1.718084
H	3.888870	4.491118	0.447854
H	-1.656798	-5.760794	0.161061
H	-2.189910	-5.763788	2.522828
H	-2.304493	-3.923309	2.526819

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	1.316520
O1	C15	1.436430
O2	C22	1.351834
O2	C14	1.353231
O3	C11	1.207230
O4	C12	1.215315
N5	C12	1.340120
N5	C10	1.463873
N5	C8	1.457100
N6	C20	1.360553
N6	C12	1.417779
N6	C19	1.377216
N7	C23	1.371826
N7	C20	1.300075
C8	H26	1.096022
C8	C9	1.525577
C8	C11	1.523872
C9	H27	1.090952
C9	H28	1.090102
C9	C13	1.520302
C10	H30	1.087104
C10	C14	1.481329
C10	H29	1.089150
C13	H32	1.091697
C13	H33	1.090733
C13	H31	1.089607
C14	C17	1.353954
C15	C16	1.512985
C15	H34	1.089812
C15	H35	1.089678
C16	H37	1.093711
C16	H36	1.091579
C16	C18	1.527571
C17	H38	1.078354
C17	C21	1.427600
C18	C24	1.494899
C18	H40	1.092911
C18	H39	1.095150
C19	C23	1.357970
C19	H41	1.076980
C20	H42	1.078603
C21	C22	1.352128
C21	H43	1.077581
C22	H44	1.078027
C23	H45	1.077888
C24	C25	1.327754
C24	H46	1.087285
C25	H48	1.084268
C25	H47	1.082638

Solvation input


CPCM Dielectric	-0.04767008Eh
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	-1165.01619118	Eh
Nuclear Repulsion	2382.17338126	Eh
Electronic Energy	-3547.18957244	Eh
One Electron Energy	-6320.79054256	Eh
Two Electron Energy	2773.60097012	Eh
Potential Energy	-2325.08288796	Eh
Kinetic Energy	1160.06669678	Eh
Virial Ratio	2.00426656
Dispersion correction	-0.029501032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.84644	14.60289	-1.24356
y	-11.31527	10.83783	-0.47744
z	7.38095	-4.59617	2.78479
μ [Debye]			7.84648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01619118	Eh
Final Single Point Energy	-1165.04569221
CPCM Dielectric	-0.04767008	Eh
Nuclear Repulsion	2382.17338126	Eh
Dispersion correction	-0.029501032	Eh

Report data

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