pefurazoate_CONF11_octanol

Title:	pefurazoate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211071
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_CONF11_octanol
O	-0.098567	-1.114156	0.349425
O	-3.782816	0.469704	-0.011131
O	-1.776524	-1.043252	1.827775
O	0.299056	1.268801	-2.144987
N	-0.570286	1.582258	-0.061827
N	1.741962	1.367542	-0.404349
N	3.855660	0.787996	-0.210451
C	-0.552085	0.984506	1.276299
C	-1.403820	1.741511	2.284977
C	-1.888118	1.851768	-0.636906
C	-0.915437	-0.499950	1.187421
C	0.438227	1.383314	-0.948964
C	-0.984792	3.195821	2.429379
C	-2.728269	0.638636	-0.842701
C	-0.268856	-2.519396	0.113740
C	0.954600	-3.022064	-0.617059
C	-2.659695	-0.405639	-1.706252
C	2.229897	-2.985755	0.226638
C	2.270779	2.153028	0.597667
C	2.752758	0.575242	-0.860798
C	-3.739636	-1.275194	-1.372923
C	-4.381823	-0.690580	-0.335049
C	3.571363	1.778135	0.695686
C	3.400920	-3.557463	-0.506669
C	4.519360	-2.899964	-0.789566
H	0.472627	1.003417	1.652433
H	-2.465926	1.670329	2.047693
H	-1.282228	1.238793	3.245646
H	-1.744362	2.376430	-1.578619
H	-2.411398	2.548922	0.017036
H	-1.606235	3.697055	3.171233
H	0.050612	3.281381	2.763702
H	-1.079420	3.756249	1.498033
H	-1.171389	-2.670153	-0.483111
H	-0.397940	-3.045673	1.062344
H	1.093042	-2.457104	-1.543316
H	0.744882	-4.052258	-0.917650
H	-1.923746	-0.541430	-2.482181
H	2.058097	-3.568000	1.138963
H	2.456344	-1.965355	0.543665
H	1.703826	2.916253	1.102756
H	2.609390	-0.143608	-1.652394
H	-4.002145	-2.207642	-1.845897
H	-5.248292	-0.967947	0.243874
H	4.320548	2.172183	1.364183
H	3.301349	-4.591249	-0.829592
H	5.329566	-3.374401	-1.329579
H	4.670296	-1.867148	-0.493996

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	1.435007
O1	C11	1.321652
O2	C14	1.353557
O2	C22	1.345359
O3	C11	1.202789
O4	C12	1.209526
N5	C8	1.465681
N5	C10	1.462885
N5	C12	1.357825
N6	C12	1.413004
N6	C19	1.378649
N6	C20	1.363009
N7	C23	1.371964
N7	C20	1.297925
C8	C11	1.530860
C8	C9	1.521821
C8	H26	1.091728
C9	C13	1.520347
C9	H28	1.091052
C9	H27	1.090614
C10	C14	1.489931
C10	H30	1.089718
C10	H29	1.087547
C13	H32	1.091400
C13	H33	1.091073
C13	H31	1.089851
C14	C17	1.356810
C15	C16	1.511154
C15	H34	1.092486
C15	H35	1.092465
C16	C18	1.529551
C16	H36	1.093754
C16	H37	1.093452
C17	C21	1.426011
C17	H38	1.078019
C18	C24	1.495287
C18	H39	1.095838
C18	H40	1.092246
C19	C23	1.357082
C19	H41	1.076598
C20	H42	1.078853
C21	C22	1.353278
C21	H43	1.077996
C22	H44	1.078357
C23	H45	1.078629
C24	C25	1.327872
C24	H46	1.087615
C25	H48	1.084828
C25	H47	1.083115

Solvation input


CPCM Dielectric	-0.03285784Eh
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	-1165.02378188	Eh
Nuclear Repulsion	2400.35489194	Eh
Electronic Energy	-3565.37867382	Eh
One Electron Energy	-6357.26381445	Eh
Two Electron Energy	2791.88514064	Eh
Potential Energy	-2325.06216586	Eh
Kinetic Energy	1160.03838399	Eh
Virial Ratio	2.00429761
Dispersion correction	-0.030540356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23811	-6.56357	-1.32546
y	-6.11350	6.34419	0.23069
z	6.28104	-5.36498	0.91605
μ [Debye]			4.13714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02378188	Eh
Final Single Point Energy	-1165.05432223
CPCM Dielectric	-0.03285784	Eh
Nuclear Repulsion	2400.35489194	Eh
Dispersion correction	-0.030540356	Eh

Report data

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