dymron_CONF31_octanol

Title:	dymron_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379552
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_CONF31_octanol
O	0.142805	0.266396	-0.980857
N	1.229435	-1.392163	0.119667
N	-1.039806	-1.240141	0.268947
C	2.576796	-1.055566	-0.332112
C	2.894176	0.396416	0.017995
C	2.739545	-1.370470	-1.819946
C	3.530674	-1.957320	0.459080
C	2.596118	0.874087	1.294366
C	3.515851	1.260260	-0.876353
C	0.115340	-0.719394	-0.257276
C	2.900818	2.175136	1.661178
C	3.825007	2.565858	-0.511420
C	3.517426	3.031027	0.756892
C	-2.349585	-0.784437	0.122928
C	-3.349781	-1.545603	0.738548
C	-2.732331	0.362492	-0.571964
C	-5.074459	-0.027032	-0.022873
C	-4.678190	-1.172821	0.665961
C	-4.074671	0.718302	-0.633892
C	-6.517142	0.378171	-0.086277
H	2.120104	-0.736790	-2.452847
H	3.776103	-1.257028	-2.138979
H	2.456421	-2.408131	-2.001091
H	3.335684	-3.011103	0.245809
H	3.432901	-1.803690	1.534763
H	4.563546	-1.747931	0.183088
H	1.131609	-2.248347	0.643975
H	2.107056	0.226557	2.012404
H	3.762152	0.931981	-1.877145
H	2.652458	2.523515	2.655948
H	4.302956	3.220628	-1.229282
H	3.752341	4.049332	1.039368
H	-3.079555	-2.443752	1.283163
H	-2.003938	0.985495	-1.063697
H	-5.421530	-1.789511	1.158409
H	-4.340068	1.615570	-1.181303
H	-6.904873	0.636613	0.901328
H	-7.145459	-0.426614	-0.472203
H	-6.660361	1.245351	-0.730642
H	-0.949340	-2.060814	0.849930

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	1.223154
N2	C10	1.354958
N2	H27	1.008722
N2	C4	1.460405
N3	C10	1.372024
N3	C14	1.394456
N3	H40	1.009569
C4	C5	1.526944
C4	C7	1.532654
C4	C6	1.529478
C5	C9	1.390167
C5	C8	1.395038
C6	H22	1.090460
C6	H21	1.088954
C6	H23	1.090740
C7	H26	1.089422
C7	H25	1.090988
C7	H24	1.092687
C8	H28	1.083538
C8	C11	1.385685
C9	C12	1.390446
C9	H29	1.081673
C11	C13	1.389420
C11	H30	1.082875
C12	C13	1.385498
C12	H31	1.082813
C13	H32	1.082554
C14	C15	1.399555
C14	C16	1.394566
C15	C18	1.381632
C15	H33	1.084573
C16	C19	1.390076
C16	H34	1.077261
C17	C19	1.388684
C17	C20	1.499848
C17	C18	1.394401
C18	H35	1.084143
C19	H36	1.084059
C20	H38	1.091513
C20	H37	1.092012
C20	H39	1.089825

Solvation input


CPCM Dielectric	-0.03672064Eh
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	-844.71600849	Eh
Nuclear Repulsion	1475.91902916	Eh
Electronic Energy	-2320.63503764	Eh
One Electron Energy	-4076.37989969	Eh
Two Electron Energy	1755.74486205	Eh
Potential Energy	-1685.54862877	Eh
Kinetic Energy	840.83262028	Eh
Virial Ratio	2.00461850
Dispersion correction	-0.017292897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90247	-0.56325	0.33922
y	-4.26194	2.13469	-2.12725
z	-0.35779	1.59866	1.24087
μ [Debye]			6.31881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71600849	Eh
Final Single Point Energy	-844.73330138
CPCM Dielectric	-0.03672064	Eh
Nuclear Repulsion	1475.91902916	Eh
Dispersion correction	-0.017292897	Eh

Report data

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