pefurazoate_CONF55_octanol

Title:	pefurazoate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211008
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_CONF55_octanol
O	0.068328	-1.117556	0.112049
O	-3.657939	0.341461	0.160134
O	-1.447306	-1.158478	1.753797
O	0.156281	1.431255	-2.277886
N	-0.502235	1.591857	-0.103355
N	1.770240	1.492956	-0.696309
N	3.919222	1.029881	-0.819335
C	-0.328995	0.923723	1.191126
C	-1.093768	1.592720	2.324256
C	-1.879042	1.841406	-0.531455
C	-0.665055	-0.563942	1.059032
C	0.415068	1.484347	-1.097081
C	-0.710949	3.050734	2.521440
C	-2.687683	0.608849	-0.744895
C	-0.119779	-2.510424	-0.181210
C	0.965704	-2.933571	-1.141553
C	-2.653251	-0.375931	-1.677705
C	2.380537	-2.839652	-0.564147
C	2.384701	2.228470	0.294784
C	2.753463	0.803560	-1.342179
C	-3.665085	-1.312166	-1.312154
C	-4.236686	-0.822363	-0.187676
C	3.704237	1.926076	0.196961
C	2.569656	-3.714698	0.632654
C	2.830181	-3.278088	1.859244
H	0.728649	0.957856	1.459324
H	-2.172108	1.495463	2.192129
H	-0.857926	1.039380	3.234718
H	-1.845275	2.433769	-1.443130
H	-2.362484	2.470530	0.215898
H	-0.918251	3.666443	1.644890
H	-1.272116	3.475677	3.353927
H	0.348476	3.158046	2.761165
H	-1.108517	-2.650901	-0.623754
H	-0.077089	-3.092809	0.741758
H	0.899682	-2.343811	-2.059775
H	0.753042	-3.967183	-1.428698
H	-1.982895	-0.431691	-2.520004
H	2.619683	-1.805377	-0.307728
H	3.086401	-3.134924	-1.346119
H	1.853106	2.916470	0.929558
H	2.542816	0.146267	-2.171091
H	-3.929681	-2.225604	-1.819862
H	-5.037804	-1.171932	0.443712
H	4.512443	2.312265	0.797957
H	2.463643	-4.784343	0.467234
H	2.950194	-3.960729	2.691198
H	2.940049	-2.221687	2.079113

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	1.435781
O1	C11	1.319514
O2	C14	1.353503
O2	C22	1.345513
O3	C11	1.203365
O4	C12	1.209996
N5	C8	1.467002
N5	C10	1.463264
N5	C12	1.356648
N6	C12	1.413217
N6	C19	1.378698
N6	C20	1.363504
N7	C23	1.371948
N7	C20	1.297529
C8	C11	1.530860
C8	C9	1.521978
C8	H26	1.091653
C9	C13	1.520275
C9	H28	1.091214
C9	H27	1.090749
C10	C14	1.489515
C10	H30	1.089977
C10	H29	1.087743
C13	H33	1.091497
C13	H31	1.091060
C13	H32	1.090192
C14	C17	1.356876
C15	C16	1.509830
C15	H34	1.092329
C15	H35	1.092183
C16	C18	1.531003
C16	H37	1.093632
C16	H36	1.093301
C17	C21	1.426174
C17	H38	1.077940
C18	C24	1.494592
C18	H40	1.094034
C18	H39	1.092093
C19	C23	1.357272
C19	H41	1.076511
C20	H42	1.078657
C21	C22	1.353176
C21	H43	1.078029
C22	H44	1.078258
C23	H45	1.078673
C24	C25	1.327789
C24	H46	1.087540
C25	H48	1.084618
C25	H47	1.082843

Solvation input


CPCM Dielectric	-0.03349063Eh
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	-1165.02354399	Eh
Nuclear Repulsion	2412.82427107	Eh
Electronic Energy	-3577.84781506	Eh
One Electron Energy	-6382.26437706	Eh
Two Electron Energy	2804.41656200	Eh
Potential Energy	-2325.06845587	Eh
Kinetic Energy	1160.04491187	Eh
Virial Ratio	2.00429176
Dispersion correction	-0.030639910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94155	-5.05267	-1.11112
y	-6.91715	7.01801	0.10086
z	8.81395	-8.02719	0.78676
μ [Debye]			3.47005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02354399	Eh
Final Single Point Energy	-1165.05418391
CPCM Dielectric	-0.03349063	Eh
Nuclear Repulsion	2412.82427107	Eh
Dispersion correction	-0.030639910	Eh

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