oxadixyl_CONF5_octanol

Title:	oxadixyl_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379921
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_CONF5_octanol
O	2.505241	-1.834730	0.681302
O	1.893881	-1.328373	-1.405474
O	-0.466245	2.044636	-1.530234
O	2.557028	1.317788	0.095631
N	0.707937	-0.604401	0.439222
N	-0.103401	0.291904	-0.194423
C	0.953923	-0.533684	1.864935
C	-1.509906	0.054398	-0.070653
C	1.971045	-1.660058	2.001199
C	-2.120017	-0.874613	-0.920432
C	-2.228021	0.744854	0.906972
C	1.712444	-1.253599	-0.218389
C	0.335978	1.368227	-0.916446
C	-3.477537	-1.120857	-0.755169
C	-3.588972	0.470471	1.036713
C	-1.349834	-1.597820	-1.982337
C	-1.607784	1.753523	1.829881
C	-4.207993	-0.456041	0.218571
C	1.809884	1.703527	-1.019238
C	3.945104	1.414002	-0.119585
H	0.051576	-0.736008	2.440050
H	1.354112	0.439125	2.153524
H	2.786053	-1.422176	2.680231
H	1.505087	-2.595065	2.313715
H	-3.969718	-1.835893	-1.402867
H	-4.164669	0.995697	1.789500
H	-2.030316	-2.108344	-2.662406
H	-0.732156	-0.924818	-2.575826
H	-0.689256	-2.355155	-1.558610
H	-2.241334	2.637289	1.908329
H	-1.509767	1.346929	2.838444
H	-0.622259	2.091244	1.519278
H	-5.265640	-0.656884	0.331669
H	1.865413	2.786943	-1.181063
H	2.174952	1.231293	-1.942263
H	4.258158	2.443320	-0.328653
H	4.275145	0.780506	-0.950286
H	4.444351	1.080654	0.789050

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	1.332548
O1	C9	1.434574
O2	C12	1.203196
O3	C13	1.215659
O4	C20	1.407952
O4	C19	1.396407
N5	C7	1.448505
N5	C12	1.364897
N5	N6	1.364968
N6	C8	1.431777
N6	C13	1.368518
C7	H21	1.089001
C7	C9	1.523753
C7	H22	1.090776
C8	C11	1.395768
C8	C10	1.399079
C9	H23	1.087157
C9	H24	1.090422
C10	C14	1.389535
C10	C16	1.497949
C11	C15	1.394384
C11	C17	1.501289
C13	C19	1.515055
C14	H25	1.083066
C14	C18	1.386981
C15	H26	1.083502
C15	C18	1.382378
C16	H28	1.089352
C16	H27	1.089121
C16	H29	1.090626
C17	H32	1.087101
C17	H31	1.091845
C17	H30	1.090221
C18	H33	1.082472
C19	H34	1.096841
C19	H35	1.099206
C20	H37	1.095586
C20	H36	1.095996
C20	H38	1.089030

Solvation input


CPCM Dielectric	-0.03399971Eh
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	-954.82615775	Eh
Nuclear Repulsion	1724.00930430	Eh
Electronic Energy	-2678.83546205	Eh
One Electron Energy	-4727.10624373	Eh
Two Electron Energy	2048.27078168	Eh
Potential Energy	-1905.62969398	Eh
Kinetic Energy	950.80353622	Eh
Virial Ratio	2.00423076
Dispersion correction	-0.022097064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41419	-0.99375	0.42044
y	2.86905	-3.08004	-0.21099
z	5.90905	-3.00016	2.90889
μ [Debye]			7.48987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82615775	Eh
Final Single Point Energy	-954.84825482
CPCM Dielectric	-0.03399971	Eh
Nuclear Repulsion	1724.0093043	Eh
Dispersion correction	-0.022097064	Eh

Report data

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