pefurazoate_CONF539_water

Title:	pefurazoate_CONF539_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210892
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_CONF539_water
O	-0.238090	-1.768766	0.806724
O	-2.683348	0.253771	-1.711669
O	-0.041112	-0.955976	-1.264293
O	-0.188777	3.816728	-0.742243
N	-0.377482	1.624153	-0.171973
N	1.656585	2.526451	-0.945131
N	3.473875	1.729821	-1.904741
C	0.238015	0.543713	0.595993
C	-0.086509	0.631764	2.089150
C	-1.831404	1.776846	-0.026265
C	-0.055321	-0.802358	-0.067130
C	0.298616	2.713675	-0.602335
C	0.301376	1.976180	2.684447
C	-2.561970	0.541296	-0.392689
C	-0.462370	-3.104112	0.321122
C	0.837151	-3.829492	0.043401
C	-3.149742	-0.433550	0.343345
C	1.766229	-3.926727	1.256138
C	2.622907	3.502506	-0.822288
C	2.231511	1.485729	-1.620173
C	-3.650523	-1.394965	-0.584263
C	-3.331498	-0.925910	-1.812259
C	3.732081	2.982417	-1.401084
C	1.149225	-4.690409	2.383708
C	0.828056	-4.179364	3.566451
H	1.323621	0.645910	0.518538
H	-1.139788	0.423480	2.282817
H	0.476836	-0.152629	2.594752
H	-2.153815	2.598693	-0.662390
H	-2.092005	2.054006	0.997253
H	0.139663	1.968144	3.761967
H	1.356698	2.199472	2.517565
H	-0.283254	2.804845	2.281995
H	-1.097331	-3.079646	-0.564847
H	-1.020985	-3.592463	1.118384
H	1.365070	-3.354758	-0.786002
H	0.570505	-4.833468	-0.298866
H	-3.212284	-0.471561	1.419074
H	2.059523	-2.929214	1.591681
H	2.683633	-4.429619	0.938064
H	2.441418	4.440642	-0.327013
H	1.682110	0.603948	-1.907423
H	-4.172627	-2.310883	-0.361649
H	-3.505365	-1.299283	-2.808579
H	4.705112	3.438130	-1.485430
H	0.937848	-5.738867	2.187665
H	0.377854	-4.785198	4.342777
H	1.015703	-3.139414	3.809674

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	1.438492
O1	C11	1.315663
O2	C14	1.355401
O2	C22	1.349764
O3	C11	1.207062
O4	C12	1.214023
N5	C10	1.469161
N5	C8	1.461492
N5	C12	1.352545
N6	C12	1.413026
N6	C19	1.378968
N6	C20	1.367232
N7	C23	1.374532
N7	C20	1.297701
C8	C9	1.530551
C8	C11	1.528949
C8	H26	1.093153
C9	C13	1.520621
C9	H27	1.091002
C9	H28	1.090075
C10	C14	1.481410
C10	H30	1.091934
C10	H29	1.088134
C13	H32	1.091519
C13	H33	1.091075
C13	H31	1.089617
C14	C17	1.355561
C15	C16	1.513955
C15	H34	1.090282
C15	H35	1.089112
C16	C18	1.530808
C16	H37	1.093716
C16	H36	1.091778
C17	C21	1.426729
C17	H38	1.078216
C18	C24	1.495098
C18	H40	1.093481
C18	H39	1.092540
C19	C23	1.354904
C19	H41	1.076260
C20	H42	1.077911
C21	C22	1.352688
C21	H43	1.077523
C22	H44	1.078096
C23	H45	1.077765
C24	C25	1.327854
C24	H46	1.087372
C25	H48	1.084373
C25	H47	1.082774

Solvation input


CPCM Dielectric	-0.04243423Eh
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	-1165.01621834	Eh
Nuclear Repulsion	2350.79134454	Eh
Electronic Energy	-3515.80756288	Eh
One Electron Energy	-6258.15346415	Eh
Two Electron Energy	2742.34590127	Eh
Potential Energy	-2325.03580928	Eh
Kinetic Energy	1160.01959094	Eh
Virial Ratio	2.00430736
Dispersion correction	-0.028442683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96398	-3.22316	-1.25917
y	-17.66230	15.66091	-2.00139
z	19.54447	-16.98117	2.56331
μ [Debye]			8.86414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01621834	Eh
Final Single Point Energy	-1165.04466103
CPCM Dielectric	-0.04243423	Eh
Nuclear Repulsion	2350.79134454	Eh
Dispersion correction	-0.028442683	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License