dodine_CONF352_octanol

Title:	dodine_CONF352_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401821
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_CONF352_octanol
N	-1.456607	3.031581	0.798118
N	-1.053564	5.114236	-0.249808
N	0.572411	4.092152	1.021685
C	-0.927849	-2.259212	-0.069922
C	-0.216358	-3.443708	-0.712890
C	-2.366280	-2.103199	-0.551921
C	1.202421	-3.679633	-0.203011
C	-3.126594	-0.954351	0.104874
C	2.186816	-2.559814	-0.521370
C	-2.566774	0.427736	-0.209042
C	3.609032	-2.881087	-0.080145
C	-3.363770	1.558931	0.425790
C	4.609293	-1.777587	-0.398369
C	-2.756264	2.933177	0.181018
C	6.023740	-2.115878	0.046387
C	-0.711805	4.032838	0.521916
H	-0.368904	-1.341713	-0.271890
H	-0.923214	-2.381783	1.019871
H	-0.191471	-3.305664	-1.800030
H	-0.807684	-4.349068	-0.540048
H	-2.904969	-3.038055	-0.364970
H	-2.372703	-1.967329	-1.639510
H	1.580375	-4.611689	-0.636020
H	1.176168	-3.842800	0.880519
H	-4.173646	-0.995974	-0.212940
H	-3.137760	-1.102215	1.190945
H	2.175835	-2.365189	-1.600176
H	1.866756	-1.628626	-0.043258
H	-1.529822	0.497391	0.128403
H	-2.542997	0.568969	-1.296664
H	3.935271	-3.812145	-0.557395
H	3.618497	-3.076486	0.998275
H	-3.442563	1.392735	1.505784
H	-4.387658	1.551808	0.037671
H	4.289022	-0.846726	0.080429
H	4.602789	-1.580797	-1.475219
H	-2.726050	3.100000	-0.908679
H	-3.446476	3.693268	0.574323
H	6.724059	-1.313425	-0.191560
H	6.072879	-2.282934	1.124699
H	6.388110	-3.022623	-0.441431
H	-1.859184	5.015147	-0.845135
H	-0.300355	5.621047	-0.688278
H	0.740780	3.434340	1.766709
H	0.918358	5.013989	1.241401

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	1.278097
N1	C14	1.442083
N2	H42	1.006606
N2	C16	1.371779
N2	H43	1.008185
N3	H45	1.008830
N3	H44	1.008031
N3	C16	1.379311
C4	H17	1.093167
C4	H18	1.096674
C4	C6	1.525040
C4	C5	1.524027
C5	H19	1.096152
C5	C7	1.525966
C5	H20	1.095088
C6	H22	1.096062
C6	H21	1.095031
C6	C8	1.526207
C7	C9	1.524592
C7	H24	1.096061
C7	H23	1.095023
C8	C10	1.523846
C8	H26	1.096147
C8	H25	1.095014
C9	C11	1.523350
C9	H27	1.096276
C9	H28	1.094596
C10	H30	1.097011
C10	H29	1.092699
C10	C12	1.522438
C11	H32	1.096020
C11	H31	1.095933
C11	C13	1.522991
C12	H33	1.095544
C12	C14	1.522343
C12	H34	1.095004
C13	C15	1.520825
C13	H36	1.094703
C13	H35	1.094680
C14	H37	1.102807
C14	H38	1.099463
C15	H40	1.092282
C15	H39	1.091328
C15	H41	1.092208

Solvation input


CPCM Dielectric	-0.02238493Eh
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	-677.23261960	Eh
Nuclear Repulsion	1085.29349254	Eh
Electronic Energy	-1762.52611214	Eh
One Electron Energy	-3069.34927488	Eh
Two Electron Energy	1306.82316273	Eh
Potential Energy	-1351.01970058	Eh
Kinetic Energy	673.78708098	Eh
Virial Ratio	2.00511369
Dispersion correction	-0.015335477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28016	-7.91924	0.36091
y	-15.89581	17.34429	1.44848
z	-2.93828	2.32622	-0.61206
μ [Debye]			4.10085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2326196	Eh
Final Single Point Energy	-677.24795508
CPCM Dielectric	-0.02238493	Eh
Nuclear Repulsion	1085.29349254	Eh
Dispersion correction	-0.015335477	Eh

Report data

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