pefurazoate_CONF192_octanol

Title:	pefurazoate_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435470
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_CONF192_octanol
O	0.305707	-0.684208	0.814130
O	-3.427733	0.100745	0.155897
O	-1.284115	-0.490628	2.372479
O	0.482858	1.028493	-2.117992
N	-0.492457	1.734635	-0.182992
N	1.838530	1.760243	-0.459523
N	4.008345	1.557936	-0.153517
C	-0.430116	1.495122	1.262101
C	-1.427654	2.326498	2.056187
C	-1.813098	1.639142	-0.807659
C	-0.551658	-0.002590	1.552382
C	0.563051	1.459102	-0.990952
C	-1.243241	3.821370	1.851844
C	-2.429491	0.284231	-0.741220
C	0.300063	-2.115432	0.898252
C	1.212464	-2.641929	-0.186613
C	-2.182979	-0.882101	-1.388849
C	1.237457	-4.170534	-0.187791
C	2.234713	2.867840	0.258925
C	2.956934	1.016279	-0.687705
C	-3.083267	-1.844639	-0.843905
C	-3.809395	-1.187999	0.090661
C	3.573340	2.720352	0.430418
C	2.164651	-4.709050	-1.229486
C	1.800433	-5.471545	-2.253125
H	0.564866	1.772219	1.617988
H	-2.455484	2.033757	1.836946
H	-1.271723	2.089881	3.109621
H	-1.718353	1.957639	-1.843213
H	-2.470056	2.365248	-0.329544
H	-1.955359	4.374951	2.463814
H	-0.243754	4.145041	2.147949
H	-1.399331	4.129935	0.816990
H	-0.719113	-2.485499	0.765103
H	0.646892	-2.423457	1.888123
H	2.225706	-2.259130	-0.034339
H	0.873109	-2.279549	-1.160846
H	-1.443377	-1.038040	-2.157079
H	0.229106	-4.561990	-0.347677
H	1.560523	-4.522753	0.797827
H	1.558065	3.658441	0.535466
H	2.925464	0.086075	-1.232817
H	-3.175399	-2.884105	-1.114681
H	-4.604363	-1.492658	0.752477
H	4.249332	3.391930	0.936007
H	3.210756	-4.431798	-1.125025
H	2.521729	-5.828064	-2.977702
H	0.771064	-5.778806	-2.401557

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	1.433705
O1	C11	1.320869
O2	C22	1.345653
O2	C14	1.354612
O3	C11	1.203010
O4	C12	1.209163
N5	C8	1.466133
N5	C10	1.464042
N5	C12	1.357503
N6	C20	1.362489
N6	C12	1.414196
N6	C19	1.378368
N7	C23	1.371649
N7	C20	1.297773
C8	C9	1.522117
C8	C11	1.530417
C8	H26	1.092441
C9	H27	1.090962
C9	H28	1.090883
C9	C13	1.520002
C10	H29	1.087561
C10	H30	1.089687
C10	C14	1.490013
C13	H32	1.091520
C13	H31	1.089987
C13	H33	1.091100
C14	C17	1.356658
C15	H35	1.093167
C15	C16	1.512153
C15	H34	1.092428
C16	C18	1.528810
C16	H36	1.093792
C16	H37	1.093440
C17	H38	1.077732
C17	C21	1.426170
C18	H40	1.095387
C18	C24	1.494930
C18	H39	1.093423
C19	C23	1.357603
C19	H41	1.076744
C20	H42	1.078618
C21	C22	1.353459
C21	H43	1.078099
C22	H44	1.078328
C23	H45	1.078704
C24	H46	1.087252
C24	C25	1.327362
C25	H47	1.082768
C25	H48	1.084455

Solvation input


CPCM Dielectric	-0.03426085Eh
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	-1165.02424393	Eh
Nuclear Repulsion	2370.79073815	Eh
Electronic Energy	-3535.81498209	Eh
One Electron Energy	-6297.88070736	Eh
Two Electron Energy	2762.06572527	Eh
Potential Energy	-2325.06171622	Eh
Kinetic Energy	1160.03747229	Eh
Virial Ratio	2.00429880
Dispersion correction	-0.029159125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20142	-1.12592	-1.32735
y	-9.03403	9.38829	0.35426
z	2.75049	-1.97763	0.77286
μ [Debye]			4.00659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02424393	Eh
Final Single Point Energy	-1165.05340306
CPCM Dielectric	-0.03426085	Eh
Nuclear Repulsion	2370.79073815	Eh
Dispersion correction	-0.029159125	Eh

Report data

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