dodine_CONF18_octanol

Title:	dodine_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401846
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_CONF18_octanol
N	-4.414420	3.935229	1.148894
N	-2.746968	5.600056	0.856246
N	-4.561200	5.961499	2.223674
C	0.981481	-1.247519	0.009346
C	1.591323	-2.254351	-0.958407
C	-0.199251	-0.483234	-0.578969
C	2.773746	-3.017073	-0.371593
C	-0.809628	0.519434	0.392458
C	3.381900	-4.023196	-1.341403
C	-1.988180	1.289965	-0.191609
C	4.567047	-4.784495	-0.759067
C	-2.595779	2.283294	0.790477
C	5.175110	-5.788872	-1.730709
C	-3.769469	3.063961	0.198602
C	6.359228	-6.542342	-1.143677
C	-3.911813	5.089726	1.375534
H	1.751960	-0.535596	0.325662
H	0.659971	-1.767612	0.918465
H	1.910931	-1.734271	-1.868218
H	0.820887	-2.966987	-1.273077
H	-0.969206	-1.194471	-0.897849
H	0.122627	0.040141	-1.486119
H	2.454878	-3.537575	0.538229
H	3.544567	-2.304688	-0.057218
H	-1.133154	-0.004781	1.298337
H	-0.038560	1.228537	0.713465
H	2.611403	-4.736788	-1.653817
H	3.697949	-3.502472	-2.252094
H	-1.662837	1.820463	-1.093620
H	-2.759005	0.583380	-0.518630
H	4.252394	-5.306950	0.151229
H	5.338281	-4.071794	-0.446108
H	-1.821176	2.979490	1.128071
H	-2.941419	1.754042	1.684094
H	5.489788	-5.267909	-2.640421
H	4.406585	-6.503328	-2.042198
H	-3.426881	3.586586	-0.709489
H	-4.512540	2.343274	-0.155922
H	6.073102	-7.100919	-0.249958
H	6.774224	-7.256686	-1.856543
H	7.163138	-5.860376	-0.858928
H	-2.686372	6.604479	0.791331
H	-2.374563	5.141724	0.039647
H	-3.968816	6.566978	2.772339
H	-5.271013	5.517291	2.784863

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	C16	1.279392
N1	C14	1.441570
N2	H42	1.008341
N2	H43	1.007764
N2	C16	1.373667
N3	H44	1.009236
N3	H45	1.008012
N3	C16	1.378780
C4	H17	1.095686
C4	H18	1.095611
C4	C5	1.523865
C4	C6	1.524590
C5	H19	1.095622
C5	H20	1.095645
C5	C7	1.524539
C6	H22	1.095650
C6	H21	1.095615
C6	C8	1.523671
C7	C9	1.524030
C7	H24	1.095668
C7	H23	1.095616
C8	H25	1.095485
C8	H26	1.095636
C8	C10	1.524414
C9	H28	1.095627
C9	H27	1.095665
C9	C11	1.524226
C10	H29	1.095856
C10	H30	1.095617
C10	C12	1.523277
C11	H32	1.095759
C11	H31	1.095721
C11	C13	1.524009
C12	H33	1.094837
C12	H34	1.094589
C12	C14	1.528825
C13	C15	1.521335
C13	H35	1.094532
C13	H36	1.094579
C14	H37	1.102331
C14	H38	1.094181
C15	H41	1.091985
C15	H39	1.092067
C15	H40	1.091186

Solvation input


CPCM Dielectric	-0.02356732Eh
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	-677.23437005	Eh
Nuclear Repulsion	1020.28596174	Eh
Electronic Energy	-1697.52033179	Eh
One Electron Energy	-2938.65095165	Eh
Two Electron Energy	1241.13061986	Eh
Potential Energy	-1351.01030849	Eh
Kinetic Energy	673.77593844	Eh
Virial Ratio	2.00513291
Dispersion correction	-0.014654717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.19370	-21.15313	1.04058
y	-23.88105	25.00819	1.12714
z	-6.52448	6.41435	-0.11013
μ [Debye]			3.90923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23437005	Eh
Final Single Point Energy	-677.24902477
CPCM Dielectric	-0.02356732	Eh
Nuclear Repulsion	1020.28596174	Eh
Dispersion correction	-0.014654717	Eh

Report data

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