pefurazoate_CONF24_octanol

Title:	pefurazoate_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435462
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_CONF24_octanol
O	-0.281137	-1.369540	-0.297361
O	-2.480736	0.137248	-1.872560
O	-1.026686	-1.600761	1.802697
O	0.034961	3.189981	-1.254380
N	-0.485700	1.382910	0.027364
N	1.723624	1.801044	-0.667955
N	3.555491	0.651902	-1.077817
C	-0.075280	0.502202	1.116914
C	-0.453453	1.047436	2.493173
C	-1.918336	1.666245	-0.078595
C	-0.545336	-0.938429	0.922094
C	0.357534	2.186847	-0.658258
C	0.080802	2.451191	2.725882
C	-2.687204	0.506991	-0.589553
C	-0.506520	-2.746770	-0.639221
C	0.791647	-3.524092	-0.700064
C	-3.600021	-0.312007	-0.014797
C	1.550012	-3.674075	0.620611
C	2.773726	2.679016	-0.523236
C	2.259851	0.596079	-1.019566
C	-3.976756	-1.257117	-1.016154
C	-3.261402	-0.934107	-2.117502
C	3.890008	1.942986	-0.759437
C	2.301380	-2.454054	1.052768
C	2.244804	-1.898619	2.258430
H	1.014287	0.431986	1.102962
H	-1.532961	1.019027	2.654134
H	-0.024911	0.373655	3.236651
H	-2.053504	2.531085	-0.725170
H	-2.319009	1.948407	0.895613
H	-0.123389	2.768565	3.748391
H	1.162700	2.498747	2.583958
H	-0.374678	3.191893	2.066948
H	-0.973028	-2.730983	-1.623552
H	-1.209760	-3.203723	0.057161
H	1.448096	-3.091690	-1.461406
H	0.523422	-4.518033	-1.067614
H	-3.958003	-0.255153	1.000871
H	2.280790	-4.477909	0.481651
H	0.874788	-4.008223	1.412849
H	2.632204	3.710922	-0.250246
H	1.646267	-0.261677	-1.241094
H	-4.682016	-2.066869	-0.923376
H	-3.209240	-1.354524	-3.109307
H	4.916447	2.271458	-0.716364
H	2.973047	-2.024319	0.312818
H	2.857034	-1.041991	2.513201
H	1.595418	-2.280391	3.038244

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	1.320124
O1	C15	1.436812
O2	C14	1.351091
O2	C22	1.348050
O3	C11	1.202432
O4	C12	1.210658
N5	C8	1.459867
N5	C10	1.464224
N5	C12	1.351827
N6	C12	1.419556
N6	C20	1.364958
N6	C19	1.376406
N7	C23	1.371191
N7	C20	1.298150
C8	C9	1.527869
C8	C11	1.527850
C8	H26	1.091916
C9	H27	1.091812
C9	H28	1.091049
C9	C13	1.519905
C10	H29	1.088245
C10	H30	1.090521
C10	C14	1.481926
C13	H32	1.092203
C13	H33	1.091007
C13	H31	1.089929
C14	C17	1.354377
C15	H34	1.089397
C15	H35	1.090092
C15	C16	1.514321
C16	C18	1.530292
C16	H36	1.094321
C16	H37	1.093141
C17	H38	1.078409
C17	C21	1.427543
C18	H40	1.093263
C18	C24	1.496584
C18	H39	1.095215
C19	H41	1.076746
C19	C23	1.357798
C20	H42	1.077639
C21	C22	1.352418
C21	H43	1.077821
C22	H44	1.078494
C23	H45	1.078576
C24	C25	1.328657
C24	H46	1.087812
C25	H47	1.083303
C25	H48	1.084233

Solvation input


CPCM Dielectric	-0.03222962Eh
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	-1165.02257237	Eh
Nuclear Repulsion	2430.74759656	Eh
Electronic Energy	-3595.77016892	Eh
One Electron Energy	-6418.25587811	Eh
Two Electron Energy	2822.48570918	Eh
Potential Energy	-2325.06839540	Eh
Kinetic Energy	1160.04582303	Eh
Virial Ratio	2.00429013
Dispersion correction	-0.032236975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14072	-4.41849	-1.27777
y	-9.81565	8.85654	-0.95911
z	13.02637	-12.30555	0.72083
μ [Debye]			4.45516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02257237	Eh
Final Single Point Energy	-1165.05480934
CPCM Dielectric	-0.03222962	Eh
Nuclear Repulsion	2430.74759656	Eh
Dispersion correction	-0.032236975	Eh

Report data

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