dymron_CONF15_octanol

Title:	dymron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379558
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF15_octanol
O	0.963453	0.277157	-2.088617
N	0.429218	-0.587662	-0.060913
N	-1.201236	0.272080	-1.476106
C	1.787362	-0.954111	0.336222
C	2.699977	0.271050	0.328098
C	2.301562	-2.096436	-0.541277
C	1.687332	-1.464652	1.777458
C	2.234709	1.475279	0.856709
C	4.007639	0.224031	-0.142598
C	0.124260	-0.009575	-1.242600
C	3.045925	2.597995	0.905132
C	4.825278	1.347987	-0.093887
C	4.349071	2.540424	0.426847
C	-2.343126	-0.067078	-0.738981
C	-2.525033	-1.324100	-0.166570
C	-3.372768	0.868327	-0.630863
C	-4.728899	-0.691425	0.632337
C	-3.695169	-1.615173	0.521417
C	-4.545910	0.553511	0.032537
C	-6.008075	-1.027585	1.339214
H	1.571437	-2.906235	-0.539843
H	2.468999	-1.792383	-1.572721
H	3.235403	-2.502886	-0.153162
H	1.282491	-0.704373	2.447766
H	2.673672	-1.742759	2.146742
H	1.046130	-2.346842	1.833625
H	-0.279673	-0.638436	0.654847
H	1.219430	1.545753	1.228828
H	4.409337	-0.688405	-0.562563
H	2.657794	3.522137	1.314903
H	5.837918	1.287076	-0.472531
H	4.983859	3.417025	0.459416
H	-1.770218	-2.092904	-0.268766
H	-3.252411	1.850673	-1.072252
H	-3.806930	-2.598262	0.963538
H	-5.330445	1.299335	0.093171
H	-5.897001	-1.907033	1.972723
H	-6.809347	-1.238136	0.627304
H	-6.348901	-0.203521	1.967081
H	-1.344743	0.897134	-2.256345

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	C10	1.225645
N2	H27	1.008671
N2	C10	1.350396
N2	C4	1.461696
N3	C10	1.375062
N3	H40	1.009980
N3	C14	1.400819
C4	C7	1.532260
C4	C6	1.529481
C4	C5	1.527728
C5	C9	1.390592
C5	C8	1.395017
C6	H23	1.089905
C6	H22	1.088283
C6	H21	1.090348
C7	H26	1.092041
C7	H24	1.091436
C7	H25	1.089303
C8	H28	1.083619
C8	C11	1.385968
C9	C12	1.390749
C9	H29	1.081791
C11	H30	1.082865
C11	C13	1.389338
C12	H31	1.082830
C12	C13	1.385584
C13	H32	1.082795
C14	C16	1.395290
C14	C15	1.393144
C15	H33	1.082243
C15	C18	1.388261
C16	H34	1.083658
C16	C19	1.384005
C17	C20	1.499657
C17	C18	1.390759
C17	C19	1.393955
C18	H35	1.083709
C19	H36	1.084170
C20	H39	1.090624
C20	H37	1.089541
C20	H38	1.092330

Solvation input


CPCM Dielectric	-0.03263063Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-844.71455380	Eh
Nuclear Repulsion	1492.93307459	Eh
Electronic Energy	-2337.64762839	Eh
One Electron Energy	-4109.71026358	Eh
Two Electron Energy	1772.06263519	Eh
Potential Energy	-1685.53808176	Eh
Kinetic Energy	840.82352796	Eh
Virial Ratio	2.00462764
Dispersion correction	-0.018285443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17704	1.60615	-1.57089
y	-7.07148	6.49197	-0.57951
z	8.42596	-6.76437	1.66159
μ [Debye]			5.99585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.7145538	Eh
Final Single Point Energy	-844.73283924
CPCM Dielectric	-0.03263063	Eh
Nuclear Repulsion	1492.93307459	Eh
Dispersion correction	-0.018285443	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License