pefurazoate_CONF1554_octanol

Title:	pefurazoate_CONF1554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211060
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_CONF1554_octanol
O	0.122626	-2.275529	-0.530853
O	-3.020955	1.098960	1.149834
O	-0.813778	-2.261531	-2.563929
O	0.985599	0.215807	-1.993631
N	-0.444831	0.353265	-0.256173
N	1.523293	1.646263	-0.319787
N	3.431016	2.634297	0.158966
C	-1.371218	-0.523682	-0.971714
C	-2.167189	0.197453	-2.058169
C	-0.661052	0.525105	1.178836
C	-0.648300	-1.769183	-1.479197
C	0.674705	0.690688	-0.921157
C	-3.487292	-0.490219	-2.371776
C	-1.770091	1.454936	1.520620
C	0.941641	-3.413521	-0.831094
C	1.221106	-4.164141	0.450941
C	-1.811627	2.637211	2.182136
C	1.889785	-3.349965	1.558822
C	1.200852	2.839167	0.291302
C	2.885648	1.591836	-0.387504
C	-3.183333	3.035023	2.212901
C	-3.866120	2.063240	1.567934
C	2.391415	3.426039	0.575688
C	3.210546	-2.772557	1.162945
C	3.545372	-1.492794	1.276107
H	-2.081137	-0.888221	-0.223822
H	-2.374662	1.207786	-1.701088
H	-1.570729	0.304810	-2.965106
H	0.246215	0.880235	1.662016
H	-0.854678	-0.464662	1.600982
H	-4.045987	0.079211	-3.114944
H	-3.348236	-1.495290	-2.768503
H	-4.113842	-0.565598	-1.480479
H	1.862331	-3.056007	-1.299406
H	0.438795	-4.071549	-1.540650
H	1.857279	-5.012736	0.183483
H	0.289634	-4.591474	0.830946
H	-0.970713	3.164161	2.604945
H	2.040078	-4.019886	2.411678
H	1.224297	-2.557347	1.908447
H	0.186183	3.175869	0.416892
H	3.404382	0.755671	-0.830109
H	-3.597296	3.926438	2.655429
H	-4.911019	1.924277	1.340192
H	2.558051	4.380397	1.049820
H	3.941632	-3.475171	0.768986
H	4.528367	-1.134088	0.997297
H	2.855240	-0.757118	1.673995

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	1.433861
O1	C11	1.322902
O2	C14	1.352354
O2	C22	1.348684
O3	C11	1.202677
O4	C12	1.213412
N5	C8	1.462610
N5	C10	1.461346
N5	C12	1.345146
N6	C12	1.412399
N6	C19	1.378556
N6	C20	1.365122
N7	C23	1.371599
N7	C20	1.297220
C8	C9	1.527740
C8	C11	1.526900
C8	H26	1.093717
C9	C13	1.521156
C9	H27	1.091478
C9	H28	1.090791
C10	C14	1.487067
C10	H30	1.093315
C10	H29	1.087526
C13	H33	1.092088
C13	H31	1.090270
C13	H32	1.089448
C14	C17	1.355398
C15	C16	1.511670
C15	H34	1.093070
C15	H35	1.090562
C16	C18	1.528861
C16	H36	1.093784
C16	H37	1.093004
C17	C21	1.428558
C17	H38	1.078694
C18	C24	1.494834
C18	H39	1.094872
C18	H40	1.092408
C19	C23	1.357474
C19	H41	1.076427
C20	H42	1.078961
C21	C22	1.351496
C21	H43	1.077876
C22	H44	1.078421
C23	H45	1.078595
C24	C25	1.327670
C24	H46	1.087822
C25	H48	1.084351
C25	H47	1.082905

Solvation input


CPCM Dielectric	-0.03644818Eh
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	-1165.02411736	Eh
Nuclear Repulsion	2345.40920389	Eh
Electronic Energy	-3510.43332124	Eh
One Electron Energy	-6247.20836784	Eh
Two Electron Energy	2736.77504660	Eh
Potential Energy	-2325.06516480	Eh
Kinetic Energy	1160.04104745	Eh
Virial Ratio	2.00429560
Dispersion correction	-0.027871860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61510	0.61237	-2.00273
y	-11.97796	11.68744	-0.29051
z	4.18131	-1.66747	2.51384
μ [Debye]			8.20285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02411736	Eh
Final Single Point Energy	-1165.05198922
CPCM Dielectric	-0.03644818	Eh
Nuclear Repulsion	2345.40920389	Eh
Dispersion correction	-0.027871860	Eh

Report data

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