oxadixyl_CONF20_octanol

Title:	oxadixyl_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379927
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_CONF20_octanol
O	2.459076	-2.810047	-0.118268
O	2.366416	-1.113214	-1.565760
O	2.469086	0.786767	0.851531
O	0.219204	2.559572	-0.936130
N	0.931975	-1.274420	0.243440
N	0.460329	0.008287	0.182304
C	0.961288	-2.020355	1.489094
C	-0.956060	0.151755	0.061721
C	1.693212	-3.263285	1.007962
C	-1.718719	0.406927	1.202948
C	-1.546859	-0.015074	-1.198242
C	1.956967	-1.662807	-0.580096
C	1.335652	1.017837	0.485783
C	-3.103067	0.514412	1.058241
C	-2.926698	0.089787	-1.294879
C	-1.142426	0.574114	2.580246
C	-0.729581	-0.300561	-2.418224
C	-3.702764	0.355776	-0.174871
C	0.807921	2.429035	0.322820
C	-0.637200	3.669512	-1.037355
H	-0.040530	-2.250890	1.847729
H	1.510347	-1.486076	2.268125
H	2.370598	-3.679608	1.748914
H	1.001957	-4.037939	0.673261
H	-3.710521	0.716042	1.932628
H	-3.401319	-0.031118	-2.260983
H	-1.594273	-0.140875	3.269468
H	-0.065603	0.436684	2.641100
H	-1.362887	1.568363	2.972624
H	0.134941	0.355934	-2.489574
H	-0.361097	-1.327790	-2.425589
H	-1.330658	-0.169712	-3.317428
H	-4.778110	0.437731	-0.269128
H	1.652376	3.115284	0.457703
H	0.098017	2.640775	1.135889
H	-0.108473	4.617319	-0.882997
H	-1.461978	3.616403	-0.317157
H	-1.058279	3.671622	-2.041861

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	1.435398
O1	C12	1.334750
O2	C12	1.200514
O3	C13	1.213193
O4	C19	1.395916
O4	C20	1.405575
N5	C12	1.371009
N5	C7	1.452216
N5	N6	1.368037
N6	C13	1.370212
N6	C8	1.428734
C7	C9	1.520551
C7	H22	1.092616
C7	H21	1.088763
C8	C10	1.396123
C8	C11	1.401564
C9	H23	1.086824
C9	H24	1.090847
C10	C14	1.396035
C10	C16	1.502336
C11	C15	1.387188
C11	C17	1.495929
C13	C19	1.515433
C14	H25	1.083609
C14	C18	1.380350
C15	C18	1.388325
C15	H26	1.083162
C16	H28	1.087262
C16	H29	1.091373
C16	H27	1.091055
C17	H31	1.091345
C17	H32	1.089487
C17	H30	1.087876
C18	H33	1.082576
C19	H34	1.096465
C19	H35	1.099945
C20	H36	1.096228
C20	H38	1.089194
C20	H37	1.096250

Solvation input


CPCM Dielectric	-0.03820509Eh
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	-954.82654735	Eh
Nuclear Repulsion	1724.30363733	Eh
Electronic Energy	-2679.13018468	Eh
One Electron Energy	-4727.59952682	Eh
Two Electron Energy	2048.46934214	Eh
Potential Energy	-1905.63478451	Eh
Kinetic Energy	950.80823716	Eh
Virial Ratio	2.00422620
Dispersion correction	-0.022388202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25350	8.99430	-3.25920
y	7.26233	-7.16212	0.10022
z	4.56899	-2.24181	2.32719
μ [Debye]			10.18250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82654735	Eh
Final Single Point Energy	-954.84893555
CPCM Dielectric	-0.03820509	Eh
Nuclear Repulsion	1724.30363733	Eh
Dispersion correction	-0.022388202	Eh

Report data

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