dodine_CONF178_octanol

Title:	dodine_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401848
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_CONF178_octanol
N	-2.998848	3.823265	1.347888
N	-3.827889	5.989137	0.885460
N	-2.645772	5.555702	2.817370
C	0.284056	-1.759396	-0.381602
C	1.769246	-2.044295	-0.568233
C	-0.049065	-0.273043	-0.393491
C	2.103073	-3.530591	-0.557431
C	-1.532912	0.018643	-0.207186
C	3.587231	-3.818636	-0.748652
C	-1.848415	1.508929	-0.186390
C	3.907452	-5.308894	-0.732607
C	-3.327640	1.812426	0.011532
C	5.393279	-5.637313	-0.850686
C	-3.624777	3.298386	0.159268
C	6.017008	-5.226242	-2.177232
C	-3.163594	5.055622	1.640270
H	-0.053022	-2.198206	0.563963
H	-0.283884	-2.265943	-1.169785
H	2.336763	-1.539380	0.221338
H	2.106918	-1.603610	-1.512667
H	0.291653	0.167259	-1.337034
H	0.518120	0.230515	0.397153
H	1.532590	-4.035407	-1.344958
H	1.767168	-3.970044	0.388280
H	-2.103156	-0.468788	-1.005941
H	-1.875994	-0.434626	0.729406
H	3.918399	-3.372972	-1.691872
H	4.158829	-3.317996	0.041170
H	-1.273170	1.987863	0.610917
H	-1.509463	1.965417	-1.123508
H	3.363116	-5.805883	-1.543436
H	3.523851	-5.741383	0.197052
H	-3.696751	1.288536	0.899011
H	-3.897907	1.421589	-0.836726
H	5.527444	-6.714053	-0.714657
H	5.936318	-5.160466	-0.028580
H	-3.278796	3.811983	-0.750967
H	-4.717862	3.429838	0.174511
H	5.997872	-4.145505	-2.324539
H	7.060483	-5.540279	-2.235889
H	5.491096	-5.681603	-3.019237
H	-4.187314	6.795992	1.370423
H	-4.463139	5.641002	0.186183
H	-2.333829	6.515060	2.788566
H	-1.958332	4.947667	3.233675

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	1.442256
N1	C16	1.277236
N2	H42	1.007666
N2	H43	1.006841
N2	C16	1.372034
N3	H44	1.009211
N3	C16	1.379777
N3	H45	1.007765
C4	C6	1.523272
C4	C5	1.523741
C4	H18	1.095618
C4	H17	1.095568
C5	C7	1.523362
C5	H20	1.095528
C5	H19	1.095645
C6	H22	1.095622
C6	H21	1.095549
C6	C8	1.523677
C7	H24	1.095591
C7	C9	1.523896
C7	H23	1.095668
C8	C10	1.523459
C8	H25	1.095800
C8	H26	1.095611
C9	H27	1.094510
C9	H28	1.095985
C9	C11	1.524358
C10	H29	1.093610
C10	C12	1.522954
C10	H30	1.096111
C11	C13	1.526265
C11	H32	1.094743
C11	H31	1.095784
C12	C14	1.522561
C12	H33	1.094679
C12	H34	1.094303
C13	H36	1.094592
C13	H35	1.093560
C13	C15	1.522413
C14	H37	1.100914
C14	H38	1.101066
C15	H39	1.090898
C15	H40	1.091284
C15	H41	1.092204

Solvation input


CPCM Dielectric	-0.02261634Eh
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	-677.23407740	Eh
Nuclear Repulsion	1028.90833143	Eh
Electronic Energy	-1706.14240883	Eh
One Electron Energy	-2956.49751501	Eh
Two Electron Energy	1250.35510618	Eh
Potential Energy	-1351.03094167	Eh
Kinetic Energy	673.79686427	Eh
Virial Ratio	2.00510126
Dispersion correction	-0.014622478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.78198	-17.27081	-0.48883
y	-22.26767	23.78115	1.51349
z	-8.48809	8.32048	-0.16761
μ [Debye]			4.06504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2340774	Eh
Final Single Point Energy	-677.24869988
CPCM Dielectric	-0.02261634	Eh
Nuclear Repulsion	1028.90833143	Eh
Dispersion correction	-0.014622478	Eh

Report data

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