dodine_CONF1487_octanol

Title:	dodine_CONF1487_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401872
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF1487_octanol
N	-1.048890	3.262902	0.275557
N	1.296299	3.160183	0.558728
N	0.179557	5.174371	0.640679
C	-1.575080	-3.010951	-0.644984
C	-0.227635	-2.887399	0.056302
C	-2.746672	-2.431078	0.146521
C	0.921889	-3.455815	-0.766873
C	-2.642238	-0.939590	0.461477
C	2.261657	-3.485425	-0.034169
C	-2.612457	-0.047621	-0.776383
C	2.748328	-2.139972	0.499087
C	-2.487862	1.441844	-0.468206
C	2.902675	-1.054624	-0.559512
C	-1.100343	1.846041	0.011200
C	3.507014	0.222324	0.006249
C	0.089288	3.807845	0.478683
H	-1.777514	-4.068647	-0.842235
H	-1.516184	-2.535799	-1.629523
H	-0.275122	-3.400481	1.024185
H	-0.024207	-1.836651	0.282539
H	-2.847442	-2.984847	1.085609
H	-3.672929	-2.612115	-0.408816
H	1.015034	-2.884046	-1.695981
H	0.674462	-4.477418	-1.073755
H	-3.499974	-0.652054	1.078172
H	-1.760856	-0.754845	1.081755
H	2.191100	-4.187854	0.802719
H	3.021813	-3.896826	-0.706463
H	-1.786607	-0.339694	-1.434110
H	-3.526493	-0.222893	-1.352725
H	3.714700	-2.294134	0.990512
H	2.074664	-1.780741	1.283892
H	-3.231101	1.731966	0.281704
H	-2.719587	2.019614	-1.367745
H	1.929989	-0.824584	-1.004643
H	3.529204	-1.426339	-1.376926
H	-0.841047	1.264074	0.907095
H	-0.379109	1.530411	-0.761306
H	4.514883	0.049043	0.389253
H	3.574948	1.006295	-0.749984
H	2.909389	0.610069	0.834273
H	2.121747	3.702637	0.358164
H	1.338974	2.228691	0.178977
H	0.903964	5.498035	1.263756
H	-0.708429	5.612997	0.827220

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.442230
N1	C16	1.278152
N2	C16	1.372133
N2	H42	1.007892
N2	H43	1.006831
N3	C16	1.379052
N3	H44	1.008835
N3	H45	1.007824
C4	C6	1.528189
C4	H18	1.094785
C4	C5	1.524033
C4	H17	1.094810
C5	H20	1.093909
C5	H19	1.096497
C5	C7	1.523850
C6	C8	1.527953
C6	H21	1.094852
C6	H22	1.095046
C7	H23	1.094914
C7	H24	1.095020
C7	C9	1.527321
C8	H26	1.093485
C8	H25	1.094852
C8	C10	1.526038
C9	C11	1.526910
C9	H27	1.094882
C9	H28	1.095019
C10	H29	1.095418
C10	C12	1.526107
C10	H30	1.094693
C11	C13	1.523954
C11	H31	1.095052
C11	H32	1.094892
C12	C14	1.522634
C12	H34	1.093931
C12	H33	1.094961
C13	H35	1.094156
C13	H36	1.094932
C13	C15	1.521811
C14	H37	1.099340
C14	H38	1.102981
C15	H40	1.091382
C15	H39	1.092025
C15	H41	1.092303

Solvation input


CPCM Dielectric	-0.02334391Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22962178	Eh
Nuclear Repulsion	1155.13561704	Eh
Electronic Energy	-1832.36523882	Eh
One Electron Energy	-3208.09497907	Eh
Two Electron Energy	1375.72974025	Eh
Potential Energy	-1351.01232096	Eh
Kinetic Energy	673.78269918	Eh
Virial Ratio	2.00511578
Dispersion correction	-0.018836290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71407	-3.16735	1.54673
y	-14.95494	14.98251	0.02757
z	-1.59591	1.82216	0.22625
μ [Debye]			3.97392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22962178	Eh
Final Single Point Energy	-677.24845807
CPCM Dielectric	-0.02334391	Eh
Nuclear Repulsion	1155.13561704	Eh
Dispersion correction	-0.018836290	Eh

Report data

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