oxadixyl_CONF8_octanol

Title:	oxadixyl_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379920
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_CONF8_octanol
O	2.406569	-1.050578	1.906631
O	1.734279	1.076198	2.005371
O	-0.353861	2.296214	-1.301980
O	2.770917	0.658241	-1.156462
N	0.828079	-0.440704	0.519778
N	0.009002	0.399839	-0.174306
C	1.148451	-1.775555	0.063750
C	-1.390422	0.095534	-0.134571
C	1.989736	-2.252314	1.242098
C	-1.972564	-0.494252	-1.261480
C	-2.129461	0.372050	1.017893
C	1.650759	-0.022296	1.520433
C	0.451746	1.503744	-0.855747
C	-3.323475	-0.822996	-1.208419
C	-3.477683	0.024227	1.029796
C	-1.192504	-0.762188	-2.513702
C	-1.521774	1.022813	2.222000
C	-4.071249	-0.570282	-0.070452
C	1.943648	1.772667	-1.007374
C	2.800284	0.161461	-2.475972
H	1.705567	-1.760728	-0.874061
H	0.253896	-2.384044	-0.064371
H	1.408539	-2.853287	1.941809
H	2.873728	-2.807473	0.939362
H	-3.791645	-1.282285	-2.070263
H	-4.068983	0.232557	1.912980
H	-0.288264	-1.342483	-2.329076
H	-1.794248	-1.327308	-3.223827
H	-0.895823	0.162283	-3.010973
H	-2.302523	1.405126	2.878375
H	-0.930958	0.316888	2.808138
H	-0.871317	1.855519	1.959782
H	-5.121164	-0.832048	-0.043492
H	2.269624	2.323913	-0.121644
H	2.035533	2.462313	-1.854862
H	3.483587	-0.686493	-2.498046
H	3.165162	0.915128	-3.182689
H	1.819460	-0.178159	-2.827328

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	1.333327
O1	C9	1.435104
O2	C12	1.203673
O3	C13	1.214963
O4	C19	1.395903
O4	C20	1.410234
N5	C12	1.361315
N5	C7	1.446522
N5	N6	1.363507
N6	C8	1.432679
N6	C13	1.370763
C7	H22	1.089451
C7	H21	1.090911
C7	C9	1.524324
C8	C11	1.396715
C8	C10	1.398807
C9	H23	1.090208
C9	H24	1.086873
C10	C14	1.391348
C10	C16	1.499448
C11	C17	1.497548
C11	C15	1.392417
C13	C19	1.523510
C14	C18	1.384918
C14	H25	1.083007
C15	C18	1.384307
C15	H26	1.083075
C16	H27	1.090174
C16	H28	1.088914
C16	H29	1.090846
C17	H31	1.091307
C17	H30	1.089294
C17	H32	1.088693
C18	H33	1.082391
C19	H34	1.093001
C19	H35	1.096490
C20	H37	1.095718
C20	H38	1.095814
C20	H36	1.089227

Solvation input


CPCM Dielectric	-0.03631210Eh
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	-954.82592199	Eh
Nuclear Repulsion	1727.60667162	Eh
Electronic Energy	-2682.43259361	Eh
One Electron Energy	-4733.89338214	Eh
Two Electron Energy	2051.46078853	Eh
Potential Energy	-1905.62383481	Eh
Kinetic Energy	950.79791281	Eh
Virial Ratio	2.00423645
Dispersion correction	-0.022714638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27039	1.18059	-0.08980
y	-6.61570	3.43753	-3.17816
z	-8.37843	7.01846	-1.35997
μ [Debye]			8.78974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82592199	Eh
Final Single Point Energy	-954.84863663
CPCM Dielectric	-0.0363121	Eh
Nuclear Repulsion	1727.60667162	Eh
Dispersion correction	-0.022714638	Eh

Report data

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