oxadixyl_CONF9_octanol

Title:	oxadixyl_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379919
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_CONF9_octanol
O	2.222670	-2.892163	0.029289
O	1.785930	-1.649546	-1.773415
O	2.277727	0.803590	-0.031633
O	0.840536	3.362983	-0.044748
N	0.721799	-1.304838	0.252463
N	0.204502	-0.077424	-0.063883
C	1.017724	-1.683993	1.622072
C	-1.213843	0.054732	0.047893
C	1.705607	-3.015289	1.360811
C	-1.745048	0.713793	1.162242
C	-2.028941	-0.501230	-0.942950
C	1.594129	-1.910266	-0.617233
C	1.092764	0.952319	-0.247070
C	-3.130256	0.811808	1.264966
C	-3.407161	-0.387835	-0.795614
C	-0.877708	1.337611	2.214859
C	-1.454909	-1.193011	-2.139809
C	-3.955106	0.262830	0.298267
C	0.536225	2.243197	-0.827175
C	2.150169	3.877526	-0.173664
H	0.113963	-1.805659	2.216295
H	1.677650	-0.960924	2.107045
H	2.529538	-3.215023	2.041129
H	1.002496	-3.848858	1.389341
H	-3.562949	1.320769	2.117340
H	-4.056737	-0.806536	-1.554533
H	-1.462102	1.560262	3.106215
H	-0.051465	0.697990	2.523737
H	-0.441668	2.280336	1.879268
H	-2.219978	-1.333143	-2.902264
H	-0.635311	-0.629962	-2.585241
H	-1.067165	-2.181824	-1.886692
H	-5.030163	0.343919	0.395740
H	-0.547125	2.213363	-0.940573
H	0.958398	2.326033	-1.839734
H	2.464082	3.932232	-1.222287
H	2.893323	3.298709	0.378662
H	2.138286	4.890503	0.230933

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	C9	1.433689
O1	C12	1.333108
O2	C12	1.200633
O3	C13	1.213536
O4	C20	1.412980
O4	C19	1.399542
N5	N6	1.369020
N5	C12	1.372543
N5	C7	1.451606
N6	C13	1.372202
N6	C8	1.428867
C7	C9	1.521115
C7	H22	1.092488
C7	H21	1.088434
C8	C11	1.398302
C8	C10	1.399398
C9	H23	1.087009
C9	H24	1.090879
C10	C14	1.392466
C10	C16	1.499810
C11	C15	1.390704
C11	C17	1.496845
C13	C19	1.520731
C14	C18	1.384291
C14	H25	1.082962
C15	C18	1.385707
C15	H26	1.083152
C16	H29	1.091551
C16	H28	1.089586
C16	H27	1.088855
C17	H32	1.091863
C17	H30	1.089176
C17	H31	1.089575
C18	H33	1.082508
C19	H35	1.100167
C19	H34	1.089677
C20	H38	1.090854
C20	H37	1.091957
C20	H36	1.095967

Solvation input


CPCM Dielectric	-0.03397247Eh
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	-954.82614223	Eh
Nuclear Repulsion	1698.55649488	Eh
Electronic Energy	-2653.38263711	Eh
One Electron Energy	-4675.93615517	Eh
Two Electron Energy	2022.55351806	Eh
Potential Energy	-1905.62271443	Eh
Kinetic Energy	950.79657220	Eh
Virial Ratio	2.00423810
Dispersion correction	-0.021124904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16086	3.09832	-2.06254
y	7.47509	-7.55986	-0.08478
z	4.73979	-2.74669	1.99310
μ [Debye]			7.29355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82614223	Eh
Final Single Point Energy	-954.84726713
CPCM Dielectric	-0.03397247	Eh
Nuclear Repulsion	1698.55649488	Eh
Dispersion correction	-0.021124904	Eh

Report data

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