pefurazoate_CONF838_octanol

Title:	pefurazoate_CONF838_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210980
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_CONF838_octanol
O	-0.106913	-2.186730	-0.827745
O	-2.232240	2.306363	1.400828
O	-0.936340	-2.054522	-2.896628
O	1.063557	0.344252	-1.837485
N	-0.617421	0.372116	-0.329584
N	1.436469	1.451585	0.102907
N	3.328152	2.189354	0.956791
C	-1.465503	-0.324295	-1.293647
C	-1.966474	0.553701	-2.436675
C	-0.994594	0.234461	1.079224
C	-0.796637	-1.601985	-1.790245
C	0.621543	0.684014	-0.760009
C	-2.716365	1.784847	-1.954243
C	-2.246302	0.955435	1.413810
C	0.653505	-3.360969	-1.141338
C	1.537395	-3.675183	0.044318
C	-3.487452	0.514528	1.731818
C	2.504770	-2.545862	0.403582
C	1.113347	2.540797	0.885930
C	2.792722	1.304078	0.175633
C	-4.291624	1.678529	1.924192
C	-3.474955	2.733400	1.704874
C	2.292992	2.973644	1.397829
C	3.435260	-2.933350	1.506979
C	4.759045	-2.967506	1.414991
H	-2.348812	-0.652422	-0.734632
H	-1.144207	0.846201	-3.090501
H	-2.637557	-0.056997	-3.042564
H	-0.172771	0.552340	1.718891
H	-1.149448	-0.824375	1.296930
H	-3.125783	2.329096	-2.805875
H	-3.553234	1.521009	-1.304193
H	-2.072388	2.475769	-1.410745
H	1.256023	-3.182446	-2.035115
H	-0.024277	-4.191802	-1.350377
H	2.102552	-4.574546	-0.213419
H	0.923146	-3.934652	0.911335
H	-3.794231	-0.516053	1.817612
H	1.930340	-1.672318	0.727149
H	3.073867	-2.246231	-0.481423
H	0.112828	2.923808	0.981168
H	3.314887	0.522379	-0.353502
H	-5.336003	1.719491	2.187587
H	-3.626565	3.800555	1.734106
H	2.455000	3.813906	2.054394
H	2.966515	-3.208656	2.448711
H	5.376378	-3.261816	2.254644
H	5.278034	-2.705262	0.499647

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	1.433671
O1	C11	1.320626
O2	C14	1.351064
O2	C22	1.348757
O3	C11	1.203491
O4	C12	1.213165
N5	C10	1.464906
N5	C8	1.460701
N5	C12	1.348176
N6	C12	1.413469
N6	C19	1.379824
N6	C20	1.366188
N7	C23	1.371562
N7	C20	1.296382
C8	C9	1.525897
C8	C11	1.525281
C8	H26	1.095628
C9	C13	1.520131
C9	H28	1.091057
C9	H27	1.090490
C10	C14	1.482742
C10	H30	1.092021
C10	H29	1.088859
C13	H32	1.092028
C13	H31	1.090462
C13	H33	1.089711
C14	C17	1.354984
C15	C16	1.511877
C15	H34	1.092582
C15	H35	1.092414
C16	C18	1.529788
C16	H37	1.093775
C16	H36	1.093016
C17	C21	1.427795
C17	H38	1.078690
C18	C24	1.494471
C18	H39	1.094415
C18	H40	1.094022
C19	C23	1.356820
C19	H41	1.075549
C20	H42	1.078746
C21	C22	1.351962
C21	H43	1.077860
C22	H44	1.078267
C23	H45	1.078594
C24	C25	1.327417
C24	H46	1.087370
C25	H48	1.084424
C25	H47	1.082929

Solvation input


CPCM Dielectric	-0.03692363Eh
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	-1165.02856356	Eh
Nuclear Repulsion	2342.95222820	Eh
Electronic Energy	-3507.98079176	Eh
One Electron Energy	-6242.00630823	Eh
Two Electron Energy	2734.02551647	Eh
Potential Energy	-2325.06707391	Eh
Kinetic Energy	1160.03851035	Eh
Virial Ratio	2.00430163
Dispersion correction	-0.028295961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30211	-2.30247	-2.60458
y	-10.04430	9.48040	-0.56390
z	1.81531	0.12342	1.93873
μ [Debye]			8.37657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02856356	Eh
Final Single Point Energy	-1165.05685952
CPCM Dielectric	-0.03692363	Eh
Nuclear Repulsion	2342.9522282	Eh
Dispersion correction	-0.028295961	Eh

Report data

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