pefurazoate_CONF17_water

Title:	pefurazoate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435401
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_CONF17_water
O	0.351073	-0.963873	0.826160
O	-3.450376	0.205811	0.137599
O	-1.338060	-0.720932	2.272852
O	0.666035	0.793167	-2.078824
N	-0.320084	1.532308	-0.157050
N	2.009920	1.466640	-0.381809
N	3.667357	2.537608	0.598280
C	-0.307538	1.243485	1.280844
C	-1.269008	2.108931	2.082308
C	-1.635832	1.532285	-0.798970
C	-0.526620	-0.254221	1.514277
C	0.738474	1.211345	-0.944679
C	-0.987016	3.594778	1.934674
C	-2.368244	0.240382	-0.680532
C	0.332317	-2.394602	0.962770
C	1.600056	-2.950203	0.356286
C	-2.157944	-0.992033	-1.204706
C	1.700079	-2.865484	-1.166243
C	3.139804	0.709305	-0.592101
C	2.396330	2.561585	0.336297
C	-3.167439	-1.840938	-0.664863
C	-3.919866	-1.058744	0.143025
C	4.140176	1.378397	0.032501
C	0.690841	-3.711852	-1.875748
C	-0.024060	-3.323604	-2.924945
H	0.691906	1.445289	1.670000
H	-2.308480	1.893562	1.833660
H	-1.149470	1.827347	3.129107
H	-1.501766	1.798374	-1.844843
H	-2.229114	2.334588	-0.360190
H	-1.142634	3.953074	0.916816
H	-1.649664	4.168129	2.581874
H	0.036840	3.838175	2.222362
H	-0.560562	-2.788221	0.469815
H	0.279564	-2.657835	2.019942
H	1.660199	-3.999331	0.657405
H	2.461237	-2.455524	0.812242
H	-1.364998	-1.270831	-1.877891
H	2.701864	-3.206504	-1.446542
H	1.619244	-1.833009	-1.513035
H	3.128166	-0.217956	-1.137566
H	1.715205	3.355615	0.597497
H	-3.308955	-2.892352	-0.854949
H	-4.787979	-1.251864	0.752204
H	5.176518	1.092683	0.108264
H	0.568273	-4.724779	-1.499566
H	-0.722744	-3.988769	-3.415854
H	0.073670	-2.327932	-3.344144

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	1.437359
O1	C11	1.321914
O2	C14	1.357035
O2	C22	1.348907
O3	C11	1.204861
O4	C12	1.210952
N5	C8	1.466668
N5	C10	1.463986
N5	C12	1.357911
N6	C19	1.376378
N6	C12	1.413709
N6	C20	1.365245
N7	C23	1.373839
N7	C20	1.297967
C8	C9	1.521764
C8	C11	1.531539
C8	H26	1.091355
C9	C13	1.519558
C9	H28	1.090581
C9	H27	1.090281
C10	C14	1.489788
C10	H29	1.087487
C10	H30	1.090047
C13	H33	1.091003
C13	H32	1.089358
C13	H31	1.090242
C14	C17	1.355666
C15	C16	1.511184
C15	H35	1.090728
C15	H34	1.093240
C16	C18	1.528161
C16	H37	1.092811
C16	H36	1.093142
C17	H38	1.076880
C17	C21	1.425184
C18	C24	1.496094
C18	H40	1.092155
C18	H39	1.094731
C19	C23	1.355934
C19	H41	1.075863
C20	H42	1.078258
C21	H43	1.077790
C21	C22	1.353018
C22	H44	1.077968
C23	H45	1.077672
C24	H46	1.087454
C24	C25	1.327642
C25	H47	1.082403
C25	H48	1.084731

Solvation input


CPCM Dielectric	-0.03906163Eh
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	-1165.01431016	Eh
Nuclear Repulsion	2432.83101358	Eh
Electronic Energy	-3597.84532373	Eh
One Electron Energy	-6422.23860851	Eh
Two Electron Energy	2824.39328478	Eh
Potential Energy	-2325.04898793	Eh
Kinetic Energy	1160.03467777	Eh
Virial Ratio	2.00429266
Dispersion correction	-0.031998637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26087	-0.39967	-0.66054
y	-7.45020	6.64079	-0.80941
z	0.88499	-0.45868	0.42631
μ [Debye]			2.86805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01431016	Eh
Final Single Point Energy	-1165.04630879
CPCM Dielectric	-0.03906163	Eh
Nuclear Repulsion	2432.83101358	Eh
Dispersion correction	-0.031998637	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License