pefurazoate_CONF186_octanol

Title:	pefurazoate_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435472
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_CONF186_octanol
O	-0.037922	-1.048047	0.622713
O	-3.688117	0.361142	0.003627
O	-1.702976	-0.844932	2.098799
O	0.391374	1.039746	-2.093303
N	-0.514888	1.575380	-0.073027
N	1.808814	1.351038	-0.360482
N	3.945611	0.864558	-0.150240
C	-0.515694	1.131617	1.325201
C	-1.406002	1.975608	2.225716
C	-1.823900	1.747087	-0.705045
C	-0.853892	-0.359549	1.398348
C	0.511000	1.289825	-0.915512
C	-1.013938	3.444081	2.235703
C	-2.619822	0.492381	-0.817476
C	-0.229517	-2.464874	0.492871
C	0.820078	-2.974495	-0.467330
C	-2.493508	-0.623526	-1.579044
C	2.231909	-2.913249	0.097728
C	2.324159	2.245619	0.553486
C	2.842546	0.555339	-0.759328
C	-3.551193	-1.497897	-1.191041
C	-4.238641	-0.845103	-0.225375
C	3.638489	1.925744	0.663255
C	3.325997	-3.250361	-0.864372
C	3.188402	-3.581429	-2.143787
H	0.500763	1.214834	1.715607
H	-2.459513	1.862418	1.965867
H	-1.307494	1.575467	3.235794
H	-1.667088	2.183578	-1.688818
H	-2.386326	2.487493	-0.136685
H	0.009198	3.581908	2.590128
H	-1.090142	3.909992	1.252202
H	-1.665084	4.002722	2.908161
H	-1.234045	-2.656939	0.110302
H	-0.141824	-2.942574	1.472121
H	0.747441	-2.410015	-1.401651
H	0.565254	-4.008113	-0.714771
H	-1.734651	-0.803520	-2.323058
H	2.308391	-3.587779	0.958092
H	2.439867	-1.919044	0.506867
H	1.739826	3.035178	0.994050
H	2.713932	-0.238407	-1.479415
H	-3.767329	-2.479659	-1.580417
H	-5.108698	-1.099999	0.358347
H	4.382835	2.407244	1.277690
H	4.328308	-3.206449	-0.447652
H	4.053422	-3.804348	-2.755681
H	2.225932	-3.649132	-2.636423

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	1.319639
O1	C15	1.435607
O2	C14	1.353768
O2	C22	1.345565
O3	C11	1.202985
O4	C12	1.209976
N5	C8	1.466959
N5	C10	1.463708
N5	C12	1.357854
N6	C19	1.378838
N6	C20	1.364118
N6	C12	1.412843
N7	C20	1.297442
N7	C23	1.371938
C8	C9	1.521807
C8	C11	1.530786
C8	H26	1.092029
C9	C13	1.519943
C9	H28	1.090905
C9	H27	1.090972
C10	C14	1.490107
C10	H29	1.087623
C10	H30	1.089751
C13	H33	1.090078
C13	H32	1.090942
C13	H31	1.091522
C14	C17	1.356904
C15	H34	1.091936
C15	H35	1.093077
C15	C16	1.511076
C16	H37	1.092945
C16	C18	1.521942
C16	H36	1.094015
C17	C21	1.426103
C17	H38	1.077877
C18	H39	1.095932
C18	H40	1.095027
C18	C24	1.495430
C19	H41	1.076543
C19	C23	1.357141
C20	H42	1.079398
C21	C22	1.353232
C21	H43	1.078047
C22	H44	1.078287
C23	H45	1.078621
C24	C25	1.328699
C24	H46	1.086375
C25	H47	1.082759
C25	H48	1.083339

Solvation input


CPCM Dielectric	-0.03343576Eh
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	-1165.02349024	Eh
Nuclear Repulsion	2408.55169644	Eh
Electronic Energy	-3573.57518668	Eh
One Electron Energy	-6373.62126049	Eh
Two Electron Energy	2800.04607381	Eh
Potential Energy	-2325.05948109	Eh
Kinetic Energy	1160.03599085	Eh
Virial Ratio	2.00429944
Dispersion correction	-0.030709912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32470	-4.58806	-1.26336
y	-5.76020	6.10820	0.34800
z	4.05203	-3.06586	0.98616
μ [Debye]			4.16863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02349024	Eh
Final Single Point Energy	-1165.05420015
CPCM Dielectric	-0.03343576	Eh
Nuclear Repulsion	2408.55169644	Eh
Dispersion correction	-0.030709912	Eh

Report data

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