pefurazoate_CONF68_octanol

Title:	pefurazoate_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435439
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_CONF68_octanol
O	0.083591	-1.035154	0.170790
O	-3.691404	0.452931	0.049741
O	-1.509700	-0.936836	1.736083
O	0.165377	1.329867	-2.440837
N	-0.510273	1.647797	-0.289059
N	1.764970	1.518678	-0.851502
N	3.914768	1.045884	-0.881978
C	-0.342505	1.088818	1.055915
C	-1.103693	1.871441	2.119029
C	-1.885312	1.870327	-0.735439
C	-0.688428	-0.403643	1.037665
C	0.415853	1.470846	-1.265639
C	-0.581895	1.604061	3.523052
C	-2.700278	0.628683	-0.854548
C	-0.118530	-2.442409	-0.026038
C	0.941596	-2.938972	-0.980979
C	-2.660066	-0.434244	-1.696940
C	2.373761	-2.826272	-0.451049
C	2.352125	2.309741	0.113982
C	2.764989	0.790455	-1.425919
C	-3.691009	-1.323148	-1.272184
C	-4.278253	-0.730325	-0.206859
C	3.672643	1.999633	0.073769
C	2.591820	-3.610761	0.802489
C	2.914269	-3.086647	1.978955
H	0.716369	1.133431	1.316212
H	-0.988154	2.934973	1.897365
H	-2.172178	1.655500	2.078529
H	-1.850661	2.393741	-1.688265
H	-2.363178	2.553980	-0.034427
H	0.474888	1.862603	3.612566
H	-1.127825	2.209079	4.247030
H	-0.697961	0.561682	3.817474
H	-1.116353	-2.606417	-0.438988
H	-0.060720	-2.961327	0.933360
H	0.859415	-2.407019	-1.932722
H	0.710148	-3.985702	-1.196364
H	-1.974986	-0.569925	-2.518098
H	2.637762	-1.779791	-0.284073
H	3.049489	-3.194862	-1.228677
H	1.804596	3.036333	0.690225
H	2.578227	0.086307	-2.221491
H	-3.958704	-2.273162	-1.705702
H	-5.096613	-1.016037	0.434623
H	4.464600	2.416903	0.675534
H	2.458690	-4.687181	0.722939
H	3.057255	-3.704867	2.856482
H	3.051773	-2.019002	2.110565

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	1.435256
O1	C11	1.321473
O2	C22	1.345485
O2	C14	1.353129
O3	C11	1.202734
O4	C12	1.209836
N5	C8	1.466137
N5	C10	1.462705
N5	C12	1.357472
N6	C20	1.363929
N6	C12	1.412060
N6	C19	1.379381
N7	C23	1.371756
N7	C20	1.297346
C8	C9	1.523850
C8	C11	1.532134
C8	H26	1.091311
C9	H27	1.092513
C9	C13	1.521527
C9	H28	1.090840
C10	H29	1.087677
C10	H30	1.089567
C10	C14	1.489979
C13	H33	1.089362
C13	H32	1.090060
C13	H31	1.091626
C14	C17	1.356855
C15	H35	1.092274
C15	H34	1.092281
C15	C16	1.510746
C16	C18	1.531216
C16	H36	1.093409
C16	H37	1.093436
C17	H38	1.077982
C17	C21	1.425977
C18	H39	1.092108
C18	H40	1.094154
C18	C24	1.494768
C19	C23	1.357038
C19	H41	1.076931
C20	H42	1.078721
C21	C22	1.353223
C21	H43	1.078019
C22	H44	1.078352
C23	H45	1.078625
C24	C25	1.327683
C24	H46	1.087535
C25	H48	1.084479
C25	H47	1.082910

Solvation input


CPCM Dielectric	-0.03273340Eh
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	-1165.02304623	Eh
Nuclear Repulsion	2408.76609647	Eh
Electronic Energy	-3573.78914271	Eh
One Electron Energy	-6374.27388468	Eh
Two Electron Energy	2800.48474198	Eh
Potential Energy	-2325.06523354	Eh
Kinetic Energy	1160.04218730	Eh
Virial Ratio	2.00429369
Dispersion correction	-0.030179169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29889	-5.41122	-1.11233
y	-9.42004	9.57636	0.15632
z	11.52200	-10.75712	0.76488
μ [Debye]			3.45417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02304623	Eh
Final Single Point Energy	-1165.0532254
CPCM Dielectric	-0.0327334	Eh
Nuclear Repulsion	2408.76609647	Eh
Dispersion correction	-0.030179169	Eh

Report data

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