dodine_CONF53_octanol

Title:	dodine_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401796
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_CONF53_octanol
N	-3.050636	3.860418	1.366826
N	-4.045854	5.940667	0.843911
N	-2.617629	5.725552	2.641245
C	0.333698	-1.661027	-0.389244
C	1.804404	-1.873785	-0.727024
C	-0.091545	-0.199423	-0.455387
C	2.235898	-3.333581	-0.661098
C	-1.558645	0.026061	-0.110877
C	3.705593	-3.544890	-1.003440
C	-1.956481	1.496870	-0.137822
C	4.134822	-5.005663	-0.943070
C	-3.416423	1.737730	0.222401
C	5.603157	-5.219713	-1.289188
C	-3.784765	3.212865	0.307241
C	6.021520	-6.681375	-1.227870
C	-3.245269	5.104665	1.580937
H	0.132765	-2.051239	0.614532
H	-0.284982	-2.251954	-1.073598
H	2.421610	-1.282447	-0.041659
H	2.005511	-1.481859	-1.730080
H	0.109315	0.191091	-1.459057
H	0.531744	0.388120	0.227728
H	1.616536	-3.925347	-1.344079
H	2.038070	-3.724627	0.342951
H	-2.187997	-0.539777	-0.806943
H	-1.763396	-0.383656	0.884399
H	3.904048	-3.150630	-2.006121
H	4.325717	-2.956313	-0.318325
H	-1.318495	2.054824	0.553409
H	-1.759021	1.908074	-1.134563
H	3.512984	-5.594655	-1.626394
H	3.938729	-5.400014	0.060156
H	-3.643730	1.260014	1.180983
H	-4.060295	1.258005	-0.521196
H	6.225638	-4.633581	-0.605951
H	5.800001	-4.826021	-2.291237
H	-3.589673	3.674284	-0.673145
H	-4.873304	3.286347	0.454722
H	5.442345	-7.290319	-1.925125
H	7.075386	-6.808829	-1.480236
H	5.871930	-7.095997	-0.228820
H	-4.383252	6.772640	1.301685
H	-4.739482	5.506942	0.257036
H	-2.376146	6.695412	2.503170
H	-1.847851	5.191497	3.012549

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	1.442564
N1	C16	1.277449
N2	H42	1.007757
N2	H43	1.006807
N2	C16	1.372240
N3	H44	1.008963
N3	C16	1.379741
N3	H45	1.007789
C4	H17	1.095539
C4	C5	1.523922
C4	C6	1.523645
C4	H18	1.095582
C5	C7	1.523659
C5	H20	1.095523
C5	H19	1.095604
C6	H21	1.095536
C6	C8	1.523782
C6	H22	1.095601
C7	H24	1.095521
C7	C9	1.523763
C7	H23	1.095563
C8	C10	1.523902
C8	H26	1.095612
C8	H25	1.095794
C9	H27	1.095534
C9	H28	1.095609
C9	C11	1.523726
C10	C12	1.522894
C10	H29	1.093681
C10	H30	1.096162
C11	C13	1.523687
C11	H32	1.095640
C11	H31	1.095685
C12	C14	1.522792
C12	H33	1.094879
C12	H34	1.094369
C13	H35	1.094462
C13	C15	1.521592
C13	H36	1.094460
C14	H37	1.100966
C14	H38	1.100939
C15	H41	1.091966
C15	H39	1.091980
C15	H40	1.091131

Solvation input


CPCM Dielectric	-0.02276143Eh
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	-677.23536996	Eh
Nuclear Repulsion	1022.91946309	Eh
Electronic Energy	-1700.15483305	Eh
One Electron Energy	-2944.51145582	Eh
Two Electron Energy	1244.35662277	Eh
Potential Energy	-1351.02428831	Eh
Kinetic Energy	673.78891834	Eh
Virial Ratio	2.00511503
Dispersion correction	-0.014345075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98141	-17.57179	-0.59037
y	-23.63770	25.16094	1.52324
z	-7.59428	7.34434	-0.24993
μ [Debye]			4.20071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23536996	Eh
Final Single Point Energy	-677.24971504
CPCM Dielectric	-0.02276143	Eh
Nuclear Repulsion	1022.91946309	Eh
Dispersion correction	-0.014345075	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License