pefurazoate_CONF132_octanol

Title:	pefurazoate_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211064
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_CONF132_octanol
O	0.380083	-0.727465	0.452457
O	-3.414424	0.127157	0.242127
O	-1.032770	-0.662931	2.182881
O	0.296398	1.186958	-2.340996
N	-0.493095	1.750019	-0.277255
N	1.802253	1.797144	-0.763463
N	3.544119	2.847268	0.077281
C	-0.302376	1.404832	1.134789
C	-1.219861	2.172311	2.076393
C	-1.867268	1.695697	-0.780663
C	-0.395875	-0.111110	1.324669
C	0.482085	1.533342	-1.198100
C	-1.054375	3.678771	1.962017
C	-2.488931	0.342434	-0.722968
C	0.408216	-2.160668	0.443311
C	1.243206	-2.586400	-0.744312
C	-2.305806	-0.797543	-1.435592
C	1.286887	-4.108072	-0.890165
C	2.910848	1.082961	-1.152864
C	2.251424	2.857362	-0.029789
C	-3.172468	-1.774865	-0.864135
C	-3.817270	-1.153218	0.150367
C	3.968096	1.738118	-0.609489
C	1.975752	-4.781244	0.254328
C	1.415762	-5.665007	1.071354
H	0.720869	1.657604	1.419250
H	-2.264238	1.890030	1.937360
H	-0.963546	1.863487	3.090657
H	-1.866028	2.065403	-1.803182
H	-2.469932	2.400222	-0.208050
H	-0.032447	3.986888	2.189711
H	-1.302783	4.057103	0.969532
H	-1.708473	4.184148	2.672442
H	-0.611159	-2.546315	0.361176
H	0.831947	-2.521965	1.383053
H	2.260375	-2.197740	-0.640068
H	0.825917	-2.151080	-1.655906
H	-1.629370	-0.927906	-2.264572
H	1.819053	-4.342299	-1.816539
H	0.273500	-4.502783	-1.004984
H	2.845417	0.191608	-1.752618
H	1.586775	3.612249	0.360983
H	-3.296862	-2.800796	-1.170800
H	-4.562453	-1.479417	0.858095
H	5.011725	1.474064	-0.674433
H	3.014425	-4.500681	0.413130
H	1.972006	-6.116917	1.883114
H	0.383268	-5.976487	0.958020

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	1.433508
O1	C11	1.320136
O2	C14	1.354360
O2	C22	1.345387
O3	C11	1.202776
O4	C12	1.208583
N5	C8	1.466082
N5	C10	1.464487
N5	C12	1.358632
N6	C12	1.414689
N6	C19	1.375018
N6	C20	1.365318
N7	C23	1.371723
N7	C20	1.297161
C8	C11	1.530646
C8	C9	1.522308
C8	H26	1.091715
C9	C13	1.519832
C9	H28	1.090780
C9	H27	1.090750
C10	C14	1.490340
C10	H30	1.089700
C10	H29	1.087304
C13	H31	1.091383
C13	H32	1.090811
C13	H33	1.089933
C14	C17	1.356803
C15	C16	1.512913
C15	H34	1.092975
C15	H35	1.092336
C16	C18	1.529270
C16	H36	1.093872
C16	H37	1.092995
C17	C21	1.425772
C17	H38	1.077853
C18	C24	1.495848
C18	H39	1.093724
C18	H40	1.093587
C19	C23	1.357299
C19	H41	1.076335
C20	H42	1.079034
C21	C22	1.353303
C21	H43	1.077985
C22	H44	1.078231
C23	H45	1.078473
C24	C25	1.327463
C24	H46	1.087555
C25	H48	1.084393
C25	H47	1.082859

Solvation input


CPCM Dielectric	-0.03371581Eh
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	-1165.02343206	Eh
Nuclear Repulsion	2378.04910028	Eh
Electronic Energy	-3543.07253234	Eh
One Electron Energy	-6312.38820465	Eh
Two Electron Energy	2769.31567231	Eh
Potential Energy	-2325.06960842	Eh
Kinetic Energy	1160.04617636	Eh
Virial Ratio	2.00429057
Dispersion correction	-0.029541308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73796	-1.63427	-0.89631
y	-11.60661	10.91788	-0.68873
z	5.13584	-5.12448	0.01136
μ [Debye]			2.87330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02343206	Eh
Final Single Point Energy	-1165.05297337
CPCM Dielectric	-0.03371581	Eh
Nuclear Repulsion	2378.04910028	Eh
Dispersion correction	-0.029541308	Eh

Report data

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