pefurazoate_CONF42_octanol

Title:	pefurazoate_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211023
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_CONF42_octanol
O	-0.434740	-1.885091	1.039724
O	-3.136185	-0.160758	0.052145
O	-0.309210	-0.909162	-0.964839
O	-0.210682	2.334847	-2.006128
N	-0.503779	1.578278	0.123082
N	1.616364	1.590491	-0.882560
N	3.607059	0.880692	-1.491538
C	-0.135737	0.464786	0.993459
C	-0.754836	0.544443	2.386314
C	-1.922462	1.937067	0.043633
C	-0.333357	-0.848255	0.238293
C	0.224612	1.852724	-0.987596
C	-0.380673	1.827936	3.111667
C	-2.762050	0.931443	-0.656844
C	-0.416624	-3.202087	0.466174
C	0.947288	-3.628698	-0.041666
C	-3.213695	0.825386	-1.928293
C	2.088015	-3.468742	0.966880
C	2.484353	1.965470	0.118714
C	2.354198	0.950976	-1.830025
C	-3.906346	-0.420508	-2.007404
C	-3.818309	-0.975796	-0.777953
C	3.703555	1.519873	-0.282855
C	2.611427	-2.071615	1.091423
C	2.707543	-1.383729	2.223274
H	0.944623	0.495287	1.161012
H	-1.837741	0.415590	2.359395
H	-0.369348	-0.300443	2.957232
H	-2.006414	2.893386	-0.466962
H	-2.289869	2.103577	1.055871
H	-0.744677	2.724907	2.609174
H	-0.799438	1.828007	4.118084
H	0.702309	1.924320	3.211778
H	-1.167366	-3.275764	-0.324137
H	-0.731046	-3.847729	1.285454
H	1.196420	-3.116282	-0.973071
H	0.845535	-4.686033	-0.299866
H	-3.060826	1.540390	-2.720093
H	2.913680	-4.103635	0.630064
H	1.787719	-3.851395	1.946579
H	2.173180	2.536524	0.977641
H	1.909256	0.543874	-2.724265
H	-4.401214	-0.842495	-2.867103
H	-4.189786	-1.896314	-0.356804
H	4.645912	1.630876	0.230191
H	2.963952	-1.613899	0.169110
H	3.140328	-0.391177	2.248393
H	2.377679	-1.793611	3.171574

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	1.436581
O1	C11	1.314382
O2	C14	1.354823
O2	C22	1.348571
O3	C11	1.204915
O4	C12	1.208028
N5	C10	1.465504
N5	C8	1.460437
N5	C12	1.356274
N6	C12	1.420131
N6	C19	1.377158
N6	C20	1.360540
N7	C23	1.370685
N7	C20	1.299682
C8	C11	1.527549
C8	C9	1.526327
C8	H26	1.093701
C9	C13	1.521016
C9	H27	1.090876
C9	H28	1.090129
C10	C14	1.485549
C10	H30	1.089651
C10	H29	1.087337
C13	H33	1.091862
C13	H31	1.090667
C13	H32	1.090064
C14	C17	1.353445
C15	C16	1.516626
C15	H34	1.092535
C15	H35	1.089465
C16	C18	1.531016
C16	H37	1.093151
C16	H36	1.091857
C17	C21	1.427682
C17	H38	1.077751
C18	C24	1.497142
C18	H39	1.094649
C18	H40	1.093806
C19	C23	1.358774
C19	H41	1.077352
C20	H42	1.078597
C21	C22	1.351904
C21	H43	1.077984
C22	H44	1.078293
C23	H45	1.078691
C24	C25	1.327973
C24	H46	1.088319
C25	H48	1.084475
C25	H47	1.083094

Solvation input


CPCM Dielectric	-0.03376517Eh
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	-1165.02191812	Eh
Nuclear Repulsion	2441.68725161	Eh
Electronic Energy	-3606.70916973	Eh
One Electron Energy	-6440.95262691	Eh
Two Electron Energy	2834.24345718	Eh
Potential Energy	-2325.07821002	Eh
Kinetic Energy	1160.05629190	Eh
Virial Ratio	2.00428050
Dispersion correction	-0.031957612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82050	-5.28012	-1.45962
y	-10.22336	9.07171	-1.15166
z	16.69053	-14.01100	2.67954
μ [Debye]			8.28982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02191812	Eh
Final Single Point Energy	-1165.05387574
CPCM Dielectric	-0.03376517	Eh
Nuclear Repulsion	2441.68725161	Eh
Dispersion correction	-0.031957612	Eh

Report data

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