pefurazoate_CONF202_water

Title:	pefurazoate_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435393
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_CONF202_water
O	-0.027759	-0.919492	0.649824
O	-3.724759	0.473762	-0.132207
O	-1.766433	-0.607881	2.017835
O	0.373976	0.864325	-2.231007
N	-0.510906	1.633476	-0.275499
N	1.806022	1.328249	-0.545992
N	3.934242	0.816935	-0.290992
C	-0.520340	1.304186	1.155974
C	-1.398696	2.236090	1.979819
C	-1.820755	1.761904	-0.916994
C	-0.874200	-0.175353	1.333599
C	0.504559	1.232690	-1.083651
C	-1.054865	2.186094	3.461902
C	-2.624909	0.507889	-0.926187
C	-0.222400	-2.340938	0.588504
C	0.860012	-2.895275	-0.307462
C	-2.488044	-0.683178	-1.561490
C	2.248288	-2.805755	0.308695
C	2.333099	2.272185	0.311571
C	2.824815	0.483964	-0.877139
C	-3.567687	-1.503993	-1.119962
C	-4.281261	-0.749155	-0.253337
C	3.639679	1.937219	0.448403
C	3.375287	-3.209160	-0.586952
C	3.277373	-3.647289	-1.837600
H	0.497645	1.402888	1.536498
H	-1.241449	3.254704	1.619634
H	-2.456802	2.012111	1.839033
H	-1.664653	2.122643	-1.931354
H	-2.372111	2.548687	-0.403334
H	-1.679841	2.886006	4.015830
H	-1.212355	1.198242	3.892362
H	-0.014706	2.465597	3.636901
H	-1.213127	-2.550958	0.180750
H	-0.168133	-2.765696	1.593639
H	0.823694	-2.371421	-1.267746
H	0.613035	-3.938341	-0.518044
H	-1.706734	-0.949826	-2.254135
H	2.284297	-3.425130	1.211908
H	2.447382	-1.789254	0.662280
H	1.766735	3.103265	0.695554
H	2.689597	-0.352162	-1.545451
H	-3.780942	-2.519204	-1.412512
H	-5.174569	-0.934010	0.321031
H	4.388653	2.447358	1.031957
H	4.363070	-3.127912	-0.142961
H	4.160057	-3.916504	-2.403370
H	2.329709	-3.757598	-2.350088

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	1.318239
O1	C15	1.436020
O2	C14	1.356923
O2	C22	1.349034
O3	C11	1.204715
O4	C12	1.212093
N5	C8	1.468889
N5	C10	1.464143
N5	C12	1.358274
N6	C19	1.379942
N6	C20	1.363970
N6	C12	1.411387
N7	C20	1.298178
N7	C23	1.374230
C8	C9	1.522720
C8	C11	1.531602
C8	H26	1.091253
C9	H27	1.091803
C9	C13	1.522265
C9	H28	1.090677
C10	C14	1.489732
C10	H29	1.087854
C10	H30	1.089434
C13	H32	1.089014
C13	H31	1.089637
C13	H33	1.091182
C14	C17	1.356828
C15	H34	1.091747
C15	H35	1.092548
C15	C16	1.510517
C16	H37	1.092396
C16	C18	1.521504
C16	H36	1.094480
C17	C21	1.426294
C17	H38	1.077638
C18	H39	1.095772
C18	H40	1.094502
C18	C24	1.495007
C19	H41	1.076525
C19	C23	1.355757
C20	H42	1.078903
C21	C22	1.352778
C21	H43	1.077830
C22	H44	1.077993
C23	H45	1.077840
C24	C25	1.328783
C24	H46	1.086022
C25	H47	1.082453
C25	H48	1.082995

Solvation input


CPCM Dielectric	-0.03908189Eh
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	-1165.01554144	Eh
Nuclear Repulsion	2411.27737868	Eh
Electronic Energy	-3576.29292012	Eh
One Electron Energy	-6379.28947845	Eh
Two Electron Energy	2802.99655833	Eh
Potential Energy	-2325.04396401	Eh
Kinetic Energy	1160.02842257	Eh
Virial Ratio	2.00429914
Dispersion correction	-0.030628875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58161	-4.78807	-1.20645
y	-7.86893	8.37832	0.50938
z	7.58849	-6.58462	1.00387
μ [Debye]			4.19417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01554144	Eh
Final Single Point Energy	-1165.04617031
CPCM Dielectric	-0.03908189	Eh
Nuclear Repulsion	2411.27737868	Eh
Dispersion correction	-0.030628875	Eh

Report data

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