oxadixyl_CONF28_octanol

Title:	oxadixyl_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379925
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_CONF28_octanol
O	2.283165	-2.645673	-1.154150
O	1.882105	-2.177284	0.986443
O	2.284296	0.759689	0.205890
O	1.435265	2.919847	1.604663
N	0.716612	-1.157172	-0.737172
N	0.216426	-0.118096	0.004385
C	0.949628	-1.014542	-2.165167
C	-1.205408	-0.015293	0.127056
C	1.730254	-2.293045	-2.428874
C	-1.854806	-0.629411	1.204454
C	-1.917321	0.705580	-0.842498
C	1.649315	-1.997160	-0.178265
C	1.098453	0.835286	0.439990
C	-3.243473	-0.549147	1.266796
C	-3.303225	0.762768	-0.737769
C	-1.130176	-1.316129	2.322432
C	-1.260502	1.439082	-1.976393
C	-3.964076	0.131227	0.301653
C	0.487864	1.961630	1.263569
C	1.708880	3.844566	0.574976
H	1.528588	-0.116393	-2.390627
H	0.017996	-0.991574	-2.725900
H	1.085391	-3.104472	-2.767584
H	2.542187	-2.159094	-3.139331
H	-3.761874	-1.022627	2.091876
H	-3.866989	1.315579	-1.479412
H	-1.126190	-0.682840	3.212742
H	-1.637043	-2.241157	2.598398
H	-0.098493	-1.559030	2.091069
H	-1.743437	2.404029	-2.129679
H	-0.200637	1.633639	-1.825766
H	-1.357953	0.887306	-2.913056
H	-5.043272	0.182648	0.367313
H	0.091560	1.535420	2.190929
H	-0.367834	2.403708	0.735717
H	2.375717	4.602955	0.983815
H	0.797033	4.344006	0.226916
H	2.202443	3.389294	-0.288776

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	1.332174
O1	C9	1.433520
O2	C12	1.201325
O3	C13	1.211091
O4	C20	1.410754
O4	C19	1.389998
N5	C12	1.374006
N5	N6	1.371048
N5	C7	1.453895
N6	C13	1.369913
N6	C8	1.430814
C7	H21	1.092107
C7	C9	1.521016
C7	H22	1.087606
C8	C10	1.399873
C8	C11	1.402324
C9	H24	1.087165
C9	H23	1.090407
C10	C14	1.392381
C10	C16	1.498848
C11	C15	1.391031
C11	C17	1.501717
C13	C19	1.523073
C14	C18	1.383358
C14	H25	1.083365
C15	C18	1.384184
C15	H26	1.083266
C16	H29	1.084850
C16	H27	1.092576
C16	H28	1.090297
C17	H31	1.088051
C17	H30	1.089883
C17	H32	1.091463
C18	H33	1.082414
C19	H34	1.094855
C19	H35	1.098308
C20	H36	1.089484
C20	H38	1.094050
C20	H37	1.096381

Solvation input


CPCM Dielectric	-0.04045399Eh
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	-954.82780519	Eh
Nuclear Repulsion	1694.59067997	Eh
Electronic Energy	-2649.41848516	Eh
One Electron Energy	-4667.83392255	Eh
Two Electron Energy	2018.41543739	Eh
Potential Energy	-1905.62442188	Eh
Kinetic Energy	950.79661669	Eh
Virial Ratio	2.00423980
Dispersion correction	-0.020907057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36373	5.28348	-3.08025
y	10.30166	-9.23215	1.06951
z	-4.87511	2.09713	-2.77798
μ [Debye]			10.88796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82780519	Eh
Final Single Point Energy	-954.84871225
CPCM Dielectric	-0.04045399	Eh
Nuclear Repulsion	1694.59067997	Eh
Dispersion correction	-0.020907057	Eh

Report data

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