pefurazoate_CONF1058_octanol

Title:	pefurazoate_CONF1058_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435487
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_CONF1058_octanol
O	-0.685118	-1.151383	-0.999848
O	-0.531301	0.014798	2.039756
O	-1.091601	-0.872866	-3.176644
O	1.247376	0.838186	-1.717178
N	-0.598513	1.527928	-0.614518
N	1.552929	2.010267	0.205374
N	2.577558	3.544658	1.404380
C	-1.440949	0.977370	-1.672022
C	-1.545956	1.903412	-2.879759
C	-1.257048	1.857926	0.649938
C	-1.028991	-0.439237	-2.054632
C	0.729531	1.412045	-0.783037
C	-2.089620	3.275823	-2.515864
C	-1.569179	0.658575	1.463504
C	-0.200941	-2.481939	-1.220121
C	0.282456	-3.023678	0.105941
C	-2.730715	0.036815	1.777076
C	0.868271	-4.426735	-0.051720
C	2.642220	1.394291	0.774602
C	1.574904	3.311917	0.612869
C	-2.379462	-1.070068	2.608164
C	-1.032705	-1.031629	2.725685
C	3.245895	2.354208	1.522252
C	1.288117	-4.999486	1.263862
C	2.529083	-5.342317	1.587124
H	-2.443265	0.874552	-1.241258
H	-0.574557	1.999895	-3.367910
H	-2.212781	1.435566	-3.605079
H	-2.183247	2.384171	0.422717
H	-0.653378	2.557064	1.223343
H	-2.184861	3.893395	-3.409227
H	-3.080251	3.211313	-2.060780
H	-1.436828	3.812324	-1.825798
H	0.612422	-2.459968	-1.950183
H	-1.001918	-3.104578	-1.627433
H	-0.548483	-3.048668	0.815575
H	1.041124	-2.355239	0.521980
H	-3.718448	0.332186	1.459932
H	1.718500	-4.404997	-0.738762
H	0.113964	-5.080627	-0.502899
H	2.868970	0.353854	0.614038
H	0.853208	4.038449	0.271618
H	-3.042705	-1.792981	3.054827
H	-0.323923	-1.648855	3.254033
H	4.124373	2.252842	2.139693
H	0.498894	-5.123932	2.001426
H	2.769209	-5.742985	2.564025
H	3.353956	-5.233016	0.891692

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	1.318321
O1	C15	1.432943
O2	C14	1.350447
O2	C22	1.347930
O3	C11	1.204519
O4	C12	1.212476
N5	C8	1.459838
N5	C10	1.463358
N5	C12	1.343700
N6	C20	1.364122
N6	C12	1.418735
N6	C19	1.374773
N7	C23	1.370306
N7	C20	1.298450
C8	C9	1.525519
C8	C11	1.524098
C8	H26	1.095795
C9	C13	1.520362
C9	H27	1.091429
C9	H28	1.090699
C10	H30	1.087200
C10	H29	1.089223
C10	C14	1.482484
C13	H32	1.092068
C13	H31	1.090213
C13	H33	1.090945
C14	C17	1.354282
C15	C16	1.511818
C15	H34	1.093175
C15	H35	1.093228
C16	H37	1.093378
C16	C18	1.528596
C16	H36	1.093007
C17	H38	1.078629
C17	C21	1.428032
C18	H39	1.093338
C18	H40	1.095498
C18	C24	1.495015
C19	H41	1.076896
C19	C23	1.358251
C20	H42	1.079419
C21	C22	1.352421
C21	H43	1.077962
C22	H44	1.078189
C23	H45	1.078532
C24	C25	1.327414
C24	H46	1.087364
C25	H48	1.084430
C25	H47	1.082835

Solvation input


CPCM Dielectric	-0.03971089Eh
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	-1165.02671759	Eh
Nuclear Repulsion	2348.50061261	Eh
Electronic Energy	-3513.52733020	Eh
One Electron Energy	-6253.40816164	Eh
Two Electron Energy	2739.88083143	Eh
Potential Energy	-2325.08135787	Eh
Kinetic Energy	1160.05464028	Eh
Virial Ratio	2.00428607
Dispersion correction	-0.027308082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20995	2.86525	-2.34470
y	-12.02552	11.40881	-0.61671
z	-0.96467	2.25337	1.28870
μ [Debye]			6.97893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02671759	Eh
Final Single Point Energy	-1165.05402567
CPCM Dielectric	-0.03971089	Eh
Nuclear Repulsion	2348.50061261	Eh
Dispersion correction	-0.027308082	Eh

Report data

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