pefurazoate_CONF408_octanol

Title:	pefurazoate_CONF408_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435457
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_CONF408_octanol
O	-0.176230	-1.175034	1.189415
O	-1.667675	-0.334816	-1.908582
O	-1.694142	-0.510322	2.686984
O	0.074601	2.532589	-1.712842
N	-0.555783	1.451286	0.179516
N	1.716376	1.820170	-0.322888
N	3.671631	0.877240	0.048019
C	-0.310298	1.137459	1.583556
C	-0.883967	2.185261	2.532871
C	-1.950828	1.420786	-0.258182
C	-0.826602	-0.266999	1.889407
C	0.349743	1.966223	-0.679125
C	-0.334755	3.575110	2.254753
C	-2.340274	0.104294	-0.823555
C	-0.503201	-2.561097	1.382817
C	0.571465	-3.388402	0.717428
C	-3.301475	-0.787796	-0.483953
C	0.642591	-3.225272	-0.801396
C	2.664145	2.800810	-0.508330
C	2.391173	0.675619	-0.003790
C	-3.213347	-1.851273	-1.433735
C	-2.200114	-1.522033	-2.265971
C	3.855431	2.202125	-0.253069
C	1.749644	-4.040891	-1.387602
C	2.809805	-3.543701	-2.013024
H	0.766070	1.112254	1.755026
H	-1.975146	2.199628	2.504705
H	-0.614092	1.883465	3.546771
H	-2.122116	2.222259	-0.976454
H	-2.599915	1.634459	0.589991
H	0.757383	3.586800	2.255368
H	-0.674316	3.972427	1.296961
H	-0.665991	4.273326	3.023320
H	-1.488514	-2.760251	0.953868
H	-0.543595	-2.783511	2.450686
H	0.364777	-4.433657	0.962838
H	1.540139	-3.154833	1.168594
H	-3.989592	-0.701001	0.341711
H	0.773998	-2.175096	-1.072831
H	-0.313680	-3.540365	-1.231674
H	2.405879	3.811317	-0.775942
H	1.889766	-0.264444	0.161297
H	-3.820652	-2.740536	-1.482036
H	-1.766384	-2.008221	-3.125073
H	4.835883	2.651149	-0.267496
H	1.668856	-5.117923	-1.261463
H	3.591034	-4.184603	-2.402207
H	2.941320	-2.476898	-2.159069

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	1.318143
O1	C15	1.437180
O2	C22	1.349334
O2	C14	1.349997
O3	C11	1.203312
O4	C12	1.210390
N5	C8	1.459479
N5	C10	1.462416
N5	C12	1.349964
N6	C19	1.376339
N6	C12	1.419832
N6	C20	1.366445
N7	C20	1.297269
N7	C23	1.371042
C8	H26	1.090232
C8	C11	1.527291
C8	C9	1.525839
C9	H27	1.091637
C9	C13	1.520087
C9	H28	1.091745
C10	H29	1.089777
C10	H30	1.089205
C10	C14	1.484744
C13	H32	1.091113
C13	H33	1.089917
C13	H31	1.092201
C14	C17	1.354644
C15	H34	1.092932
C15	H35	1.091533
C15	C16	1.510657
C16	H37	1.093817
C16	C18	1.529214
C16	H36	1.093391
C17	H38	1.078313
C17	C21	1.428578
C18	H39	1.092618
C18	C24	1.494804
C18	H40	1.094932
C19	H41	1.076774
C19	C23	1.357477
C20	H42	1.078138
C21	C22	1.351909
C21	H43	1.077934
C22	H44	1.078219
C23	H45	1.078479
C24	C25	1.327513
C24	H46	1.087399
C25	H48	1.084755
C25	H47	1.082838

Solvation input


CPCM Dielectric	-0.03517558Eh
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	-1165.02482663	Eh
Nuclear Repulsion	2385.34886597	Eh
Electronic Energy	-3550.37369261	Eh
One Electron Energy	-6326.93580876	Eh
Two Electron Energy	2776.56211615	Eh
Potential Energy	-2325.06898742	Eh
Kinetic Energy	1160.04416079	Eh
Virial Ratio	2.00429351
Dispersion correction	-0.029722494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67255	-2.03379	-1.36124
y	-8.14128	7.56125	-0.58002
z	5.72073	-4.61850	1.10223
μ [Debye]			4.68982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02482663	Eh
Final Single Point Energy	-1165.05454913
CPCM Dielectric	-0.03517558	Eh
Nuclear Repulsion	2385.34886597	Eh
Dispersion correction	-0.029722494	Eh

Report data

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