pefurazoate_CONF1_octanol

Title:	pefurazoate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211081
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_CONF1_octanol
O	0.013874	-1.128521	-0.462523
O	-3.550451	0.229798	0.319660
O	-1.173676	-1.594962	1.383004
O	0.031453	1.810503	-2.217816
N	-0.447695	1.522325	-0.008647
N	1.760679	1.452659	-0.801229
N	3.841025	0.813595	-1.128514
C	-0.186573	0.599365	1.097450
C	-0.829025	1.025294	2.409577
C	-1.849039	1.866199	-0.252946
C	-0.539040	-0.834771	0.700701
C	0.380892	1.596776	-1.079786
C	-0.389190	2.410292	2.856324
C	-2.702569	0.703281	-0.624826
C	-0.082601	-2.452754	-1.001326
C	1.262890	-3.145108	-0.963244
C	-2.794534	-0.062115	-1.740690
C	1.848421	-3.358227	0.433772
C	2.493120	1.961476	0.249043
C	2.632922	0.780572	-1.603383
C	-3.754314	-1.077005	-1.455854
C	-4.175395	-0.846861	-0.190525
C	3.769067	1.556685	0.022277
C	2.398312	-2.120579	1.071775
C	2.149319	-1.718174	2.313216
H	0.890506	0.568192	1.273016
H	-1.916984	0.965115	2.363908
H	-0.525179	0.296842	3.163528
H	-1.880593	2.623249	-1.033019
H	-2.246933	2.341410	0.643885
H	-0.852210	2.663224	3.810257
H	0.691616	2.460139	3.001048
H	-0.664816	3.191501	2.146620
H	-0.417984	-2.334974	-2.032353
H	-0.837948	-3.029163	-0.466963
H	1.979360	-2.603163	-1.587530
H	1.120893	-4.117029	-1.442917
H	-2.235425	0.073337	-2.652163
H	2.671144	-4.074454	0.335200
H	1.110438	-3.829552	1.089143
H	2.063457	2.587899	1.012289
H	2.313908	0.276198	-2.501733
H	-4.086562	-1.868661	-2.107529
H	-4.892338	-1.338530	0.447355
H	4.641446	1.768104	0.620285
H	3.084398	-1.537476	0.461539
H	2.620828	-0.833416	2.723504
H	1.476445	-2.258283	2.969587

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	1.432902
O1	C11	1.321020
O2	C14	1.354675
O2	C22	1.345377
O3	C11	1.202577
O4	C12	1.209504
N5	C8	1.464066
N5	C10	1.463454
N5	C12	1.356259
N6	C12	1.414983
N6	C19	1.377837
N6	C20	1.362336
N7	C23	1.371744
N7	C20	1.298501
C8	C11	1.529179
C8	C9	1.521788
C8	H26	1.091739
C9	C13	1.520282
C9	H28	1.091516
C9	H27	1.090579
C10	C14	1.489693
C10	H30	1.090161
C10	H29	1.087490
C13	H32	1.091591
C13	H33	1.090842
C13	H31	1.090115
C14	C17	1.356260
C15	C16	1.513655
C15	H34	1.090583
C15	H35	1.090110
C16	C18	1.529680
C16	H36	1.093968
C16	H37	1.093106
C17	C21	1.425591
C17	H38	1.077837
C18	C24	1.497064
C18	H39	1.095249
C18	H40	1.093745
C19	C23	1.357689
C19	H41	1.076829
C20	H42	1.078516
C21	C22	1.353268
C21	H43	1.077863
C22	H44	1.078256
C23	H45	1.078590
C24	C25	1.328572
C24	H46	1.087709
C25	H48	1.084113
C25	H47	1.083261

Solvation input


CPCM Dielectric	-0.03140356Eh
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	-1165.02208525	Eh
Nuclear Repulsion	2463.06992000	Eh
Electronic Energy	-3628.09200525	Eh
One Electron Energy	-6483.04968807	Eh
Two Electron Energy	2854.95768282	Eh
Potential Energy	-2325.07604277	Eh
Kinetic Energy	1160.05395752	Eh
Virial Ratio	2.00428267
Dispersion correction	-0.033485033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99676	-4.96423	-0.96748
y	-7.29296	7.06491	-0.22804
z	11.67688	-10.84834	0.82854
μ [Debye]			3.28915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02208525	Eh
Final Single Point Energy	-1165.05557029
CPCM Dielectric	-0.03140356	Eh
Nuclear Repulsion	2463.06992	Eh
Dispersion correction	-0.033485033	Eh

Report data

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