pefurazoate_CONF151_octanol

Title:	pefurazoate_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211062
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_CONF151_octanol
O	-0.167719	-2.322324	-0.722329
O	-2.276784	2.282168	1.278168
O	-0.843469	-2.173413	-2.854227
O	1.136385	0.182145	-1.751790
N	-0.605202	0.282212	-0.318319
N	1.436411	1.370206	0.152602
N	2.112097	3.057831	1.395925
C	-1.424327	-0.421415	-1.301969
C	-1.853306	0.438222	-2.488172
C	-1.045490	0.191056	1.076006
C	-0.761637	-1.723684	-1.741440
C	0.653816	0.567954	-0.707988
C	-2.575535	1.709702	-2.073878
C	-2.303073	0.932617	1.335139
C	0.617221	-3.506538	-0.933926
C	2.063929	-3.231854	-0.585305
C	-3.559381	0.511470	1.618306
C	2.293067	-2.890176	0.886519
C	2.806147	1.256264	0.256647
C	1.080766	2.490578	0.852421
C	-4.360641	1.687133	1.739228
C	-3.526972	2.728076	1.517761
C	3.193986	2.291381	1.042200
C	3.744043	-2.725440	1.208434
C	4.276549	-1.680600	1.830994
H	-2.339364	-0.715957	-0.776020
H	-0.999133	0.681383	-3.120812
H	-2.523885	-0.168344	-3.098710
H	-0.248187	0.519168	1.741286
H	-1.221975	-0.858872	1.318711
H	-2.952979	2.226251	-2.957006
H	-3.431838	1.499752	-1.429652
H	-1.922207	2.406880	-1.550439
H	0.526281	-3.848855	-1.964167
H	0.196764	-4.277750	-0.285518
H	2.451567	-2.437698	-1.229041
H	2.626338	-4.135452	-0.838233
H	-3.877362	-0.513512	1.726674
H	1.882926	-3.702130	1.498205
H	1.748941	-1.984583	1.167269
H	3.359517	0.459467	-0.209986
H	0.066393	2.851078	0.900465
H	-5.414085	1.744712	1.959744
H	-3.670586	3.796590	1.504492
H	4.192494	2.528946	1.373383
H	4.395203	-3.541281	0.903179
H	5.337968	-1.626097	2.038536
H	3.674916	-0.841924	2.163109

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	1.436408
O1	C11	1.322761
O2	C14	1.351009
O2	C22	1.348780
O3	C11	1.203016
O4	C12	1.212948
N5	C10	1.465027
N5	C8	1.460693
N5	C12	1.348561
N6	C12	1.413039
N6	C19	1.378399
N6	C20	1.368014
N7	C23	1.372243
N7	C20	1.296463
C8	C9	1.526459
C8	C11	1.525843
C8	H26	1.095751
C9	C13	1.519841
C9	H28	1.091034
C9	H27	1.090400
C10	C14	1.482760
C10	H30	1.091971
C10	H29	1.089012
C13	H32	1.091953
C13	H31	1.090505
C13	H33	1.089442
C14	C17	1.354938
C15	C16	1.513259
C15	H35	1.091781
C15	H34	1.089425
C16	C18	1.528239
C16	H37	1.093968
C16	H36	1.093317
C17	C21	1.427874
C17	H38	1.078630
C18	C24	1.495359
C18	H39	1.096196
C18	H40	1.093157
C19	C23	1.356090
C19	H41	1.076499
C20	H42	1.077600
C21	C22	1.351893
C21	H43	1.077816
C22	H44	1.078204
C23	H45	1.078489
C24	C25	1.327718
C24	H46	1.087560
C25	H48	1.084269
C25	H47	1.082892

Solvation input


CPCM Dielectric	-0.03493919Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02651350	Eh
Nuclear Repulsion	2358.06537861	Eh
Electronic Energy	-3523.09189211	Eh
One Electron Energy	-6272.41350241	Eh
Two Electron Energy	2749.32161031	Eh
Potential Energy	-2325.06450854	Eh
Kinetic Energy	1160.03799504	Eh
Virial Ratio	2.00430031
Dispersion correction	-0.029153377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69598	-3.37192	-1.67594
y	-9.76298	8.41470	-1.34828
z	1.00118	0.52515	1.52633
μ [Debye]			6.70395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0265135	Eh
Final Single Point Energy	-1165.05566688
CPCM Dielectric	-0.03493919	Eh
Nuclear Repulsion	2358.06537861	Eh
Dispersion correction	-0.029153377	Eh

Report data

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