oxadixyl_CONF24_octanol

Title:	oxadixyl_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379926
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
oxadixyl_CONF24_octanol
O	2.156504	-2.506022	0.795159
O	1.936429	-1.635650	-1.249998
O	-0.030243	2.152105	-1.006741
O	2.527526	2.747980	-0.396603
N	0.727761	-0.865391	0.561818
N	0.014384	0.123229	-0.049676
C	0.755334	-1.059665	1.998321
C	-1.410056	-0.013943	-0.052050
C	1.477519	-2.399587	2.057094
C	-2.013911	-0.919866	-0.929389
C	-2.159588	0.747843	0.852895
C	1.621233	-1.664508	-0.089510
C	0.614532	1.290895	-0.453200
C	-3.397169	-1.062443	-0.876158
C	-3.541249	0.577859	0.866425
C	-1.226185	-1.733980	-1.908676
C	-1.541609	1.751632	1.780145
C	-4.156749	-0.321649	0.013384
C	2.100717	1.445994	-0.152743
C	2.912887	2.989316	-1.732134
H	-0.247849	-1.121209	2.417877
H	1.303725	-0.259254	2.501175
H	2.213584	-2.456880	2.854288
H	0.780391	-3.233008	2.147511
H	-3.882756	-1.758352	-1.549194
H	-4.138464	1.157794	1.559300
H	-1.874849	-2.100681	-2.703419
H	-0.421971	-1.165112	-2.370694
H	-0.779444	-2.610770	-1.435763
H	-1.400057	2.712170	1.281800
H	-2.189458	1.926838	2.638109
H	-0.570078	1.446235	2.167921
H	-5.231956	-0.443429	0.039658
H	2.679463	0.716876	-0.733264
H	2.283316	1.231673	0.905037
H	2.097910	2.846038	-2.445269
H	3.749509	2.348197	-2.032231
H	3.241265	4.026109	-1.794498

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	C12	1.333154
O1	C9	1.436951
O2	C12	1.202877
O3	C13	1.209886
O4	C19	1.391690
O4	C20	1.410812
N5	N6	1.363892
N5	C7	1.449843
N5	C12	1.364224
N6	C13	1.373482
N6	C8	1.431031
C7	C9	1.523285
C7	H22	1.092819
C7	H21	1.089124
C8	C11	1.400372
C8	C10	1.398235
C9	H23	1.086551
C9	H24	1.090300
C10	C14	1.391605
C10	C16	1.497430
C11	C15	1.392144
C11	C17	1.499761
C13	C19	1.524164
C14	C18	1.384566
C14	H25	1.083080
C15	C18	1.384064
C15	H26	1.083082
C16	H29	1.091781
C16	H28	1.088040
C16	H27	1.089427
C17	H30	1.091338
C17	H32	1.089729
C17	H31	1.089269
C18	H33	1.082400
C19	H34	1.097071
C19	H35	1.094612
C20	H38	1.089340
C20	H36	1.092372
C20	H37	1.095914

Solvation input


CPCM Dielectric	-0.03875302Eh
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	-954.82785636	Eh
Nuclear Repulsion	1692.17699402	Eh
Electronic Energy	-2647.00485037	Eh
One Electron Energy	-4662.85042971	Eh
Two Electron Energy	2015.84557933	Eh
Potential Energy	-1905.61500366	Eh
Kinetic Energy	950.78714731	Eh
Virial Ratio	2.00424986
Dispersion correction	-0.020880650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75738	1.16091	-0.59647
y	3.03460	-4.31657	-1.28198
z	3.36718	-0.58010	2.78709
μ [Debye]			7.94372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82785636	Eh
Final Single Point Energy	-954.84873701
CPCM Dielectric	-0.03875302	Eh
Nuclear Repulsion	1692.17699402	Eh
Dispersion correction	-0.020880650	Eh

Report data

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