ofurace_CONF1_octanol

Title:	ofurace_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379950
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF1_octanol
Cl	-1.026195	-2.959739	0.737338
O	3.646970	0.695503	-0.362402
O	2.415067	1.983600	0.938546
O	1.758075	-1.146799	1.140031
N	0.255812	0.090569	0.030899
C	1.338277	0.617744	-0.786646
C	2.028366	-0.368917	-1.736098
C	3.491818	-0.378579	-1.296792
C	-1.079019	0.565167	-0.159948
C	2.487465	1.169441	0.059544
C	-1.625222	1.458186	0.771425
C	-1.800434	0.147684	-1.283492
C	0.592791	-0.840654	0.951280
C	-2.925504	1.909855	0.566705
C	-3.093475	0.633303	-1.455520
C	-0.861796	1.915413	1.977550
C	-1.219545	-0.782552	-2.303111
C	-0.517376	-1.540406	1.705424
C	-3.655144	1.503769	-0.537792
H	0.927074	1.463647	-1.338986
H	1.937006	-0.020170	-2.762952
H	1.597760	-1.366529	-1.692294
H	3.773516	-1.305522	-0.799394
H	4.181989	-0.202672	-2.119585
H	-3.366108	2.594682	1.280499
H	-3.666596	0.316515	-2.318120
H	0.145677	2.242518	1.728743
H	-1.374618	2.745915	2.460657
H	-0.765045	1.128753	2.730726
H	-0.697935	-1.622890	-1.847860
H	-2.003320	-1.189304	-2.940812
H	-0.512424	-0.269467	-2.957916
H	-0.131021	-1.903254	2.654085
H	-1.402677	-0.938070	1.881652
H	-4.664006	1.867467	-0.683977

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.791813
O2	C10	1.321782
O2	C8	1.432065
O3	C10	1.200309
O4	C13	1.219524
N5	C6	1.455343
N5	C13	1.351973
N5	C9	1.429489
C6	H20	1.090743
C6	C10	1.530046
C6	C7	1.533356
C7	C8	1.527997
C7	H22	1.087460
C7	H21	1.088302
C8	H24	1.088241
C8	H23	1.089028
C9	C12	1.398958
C9	C11	1.401170
C11	C14	1.391635
C11	C16	1.498871
C12	C15	1.391896
C12	C17	1.497463
C13	C18	1.513558
C14	H25	1.082877
C14	C19	1.384628
C15	C19	1.383983
C15	H26	1.083006
C16	H29	1.093375
C16	H28	1.089088
C16	H27	1.088074
C17	H30	1.088806
C17	H31	1.089226
C17	H32	1.091809
C18	H33	1.086686
C18	H34	1.085183
C19	H35	1.082335

Solvation input


CPCM Dielectric	-0.03123910Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1283.88943317	Eh
Nuclear Repulsion	1678.02119992	Eh
Electronic Energy	-2961.91063309	Eh
One Electron Energy	-5091.69668086	Eh
Two Electron Energy	2129.78604777	Eh
Potential Energy	-2563.55816750	Eh
Kinetic Energy	1279.66873433	Eh
Virial Ratio	2.00329827
Dispersion correction	-0.021360531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35400	2.50613	-1.84787
y	7.48387	-7.64985	-0.16597
z	-7.51160	5.57158	-1.94002
μ [Debye]			6.82313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88943317	Eh
Final Single Point Energy	-1283.9107937
CPCM Dielectric	-0.0312391	Eh
Nuclear Repulsion	1678.02119992	Eh
Dispersion correction	-0.021360531	Eh

Report data

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