pefurazoate_CONF1921_octanol

Title:	pefurazoate_CONF1921_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435469
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_CONF1921_octanol
O	1.104891	-1.675231	-0.418352
O	-2.282093	2.360009	0.965584
O	0.011333	-2.525991	-2.180350
O	1.214268	0.659195	-2.186461
N	-0.245956	0.589144	-0.465341
N	1.335832	2.329145	-0.659997
N	1.546055	4.407864	0.035971
C	-0.873377	-0.579882	-1.071867
C	-1.716777	-0.271564	-2.307397
C	-0.453138	0.754915	0.975045
C	0.139533	-1.694227	-1.319801
C	0.772382	1.133331	-1.161577
C	-2.792793	0.769174	-2.044452
C	-1.847065	1.129706	1.315642
C	2.161001	-2.648219	-0.449632
C	2.196992	-3.411493	0.855831
C	-2.848137	0.446391	1.921772
C	0.955105	-4.253660	1.100354
C	2.670510	2.648632	-0.779990
C	0.707047	3.441226	-0.173653
C	-3.978437	1.319085	1.939520
C	-3.573538	2.461833	1.341369
C	2.776847	3.922497	-0.326628
C	0.978320	-5.077508	2.349282
C	1.956641	-5.138483	3.245617
H	-1.563126	-0.977251	-0.318118
H	-1.085784	0.042110	-3.139151
H	-2.190603	-1.204636	-2.615214
H	0.259761	1.475075	1.372811
H	-0.226850	-0.191044	1.472538
H	-3.448859	0.475660	-1.222361
H	-2.375623	1.747925	-1.809910
H	-3.416511	0.890405	-2.930860
H	3.087374	-2.089661	-0.591958
H	2.040368	-3.322582	-1.297831
H	2.357906	-2.716101	1.684412
H	3.081704	-4.053298	0.816132
H	-2.790341	-0.558986	2.307884
H	0.788613	-4.923395	0.248800
H	0.064479	-3.616194	1.137280
H	3.402699	1.949727	-1.146242
H	-0.359441	3.488764	-0.026426
H	-4.957958	1.118140	2.341781
H	-4.067118	3.395910	1.126201
H	3.671259	4.518847	-0.240659
H	0.087690	-5.676801	2.516440
H	1.868841	-5.769432	4.121108
H	2.876238	-4.573166	3.155218

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	1.320942
O1	C15	1.436333
O2	C22	1.348856
O2	C14	1.351087
O3	C11	1.203666
O4	C12	1.212623
N5	C10	1.464622
N5	C8	1.458819
N5	C12	1.348294
N6	C19	1.377620
N6	C12	1.413870
N6	C20	1.366977
N7	C23	1.371827
N7	C20	1.297022
C8	C11	1.526179
C8	H26	1.096263
C8	C9	1.527389
C9	H27	1.090118
C9	H28	1.090819
C9	C13	1.519897
C10	C14	1.483074
C10	H30	1.092494
C10	H29	1.088611
C13	H32	1.089493
C13	H33	1.090615
C13	H31	1.091974
C14	C17	1.355160
C15	H34	1.091059
C15	C16	1.512652
C15	H35	1.090302
C16	C18	1.520303
C16	H37	1.093712
C16	H36	1.093622
C17	H38	1.078520
C17	C21	1.428106
C18	C24	1.496357
C18	H39	1.096088
C18	H40	1.095875
C19	H41	1.076434
C19	C23	1.356310
C20	H42	1.077651
C21	C22	1.351888
C21	H43	1.077801
C22	H44	1.078155
C23	H45	1.078423
C24	C25	1.328249
C24	H46	1.086423
C25	H48	1.083242
C25	H47	1.082723

Solvation input


CPCM Dielectric	-0.03622991Eh
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	-1165.02691635	Eh
Nuclear Repulsion	2302.82158102	Eh
Electronic Energy	-3467.84849737	Eh
One Electron Energy	-6161.70227967	Eh
Two Electron Energy	2693.85378231	Eh
Potential Energy	-2325.06320192	Eh
Kinetic Energy	1160.03628557	Eh
Virial Ratio	2.00430213
Dispersion correction	-0.026449553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79637	1.85181	-0.94455
y	-19.42194	18.25962	-1.16232
z	6.74344	-4.77467	1.96877
μ [Debye]			6.28766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02691635	Eh
Final Single Point Energy	-1165.0533659
CPCM Dielectric	-0.03622991	Eh
Nuclear Repulsion	2302.82158102	Eh
Dispersion correction	-0.026449553	Eh

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