dodine_CONF436_octanol

Title:	dodine_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401811
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_CONF436_octanol
N	-1.095547	3.230189	0.711844
N	0.919306	2.439346	-0.265545
N	0.949087	4.009629	1.412912
C	-1.138605	-2.281761	-0.971155
C	-0.158108	-3.408916	-0.652331
C	-2.207804	-2.075617	0.095996
C	0.589099	-3.269269	0.673378
C	-3.350245	-1.157670	-0.333697
C	1.392416	-1.982135	0.839951
C	-2.933391	0.236286	-0.795913
C	2.465096	-1.769872	-0.221496
C	-2.113782	1.019133	0.221258
C	3.339230	-0.552971	0.055021
C	-1.897264	2.468838	-0.211452
C	4.351727	-0.285197	-1.047853
C	0.178390	3.204268	0.603235
H	-1.623478	-2.508055	-1.926891
H	-0.589231	-1.348706	-1.132900
H	0.560857	-3.494413	-1.472431
H	-0.704129	-4.357877	-0.639456
H	-1.749630	-1.687541	1.010503
H	-2.633223	-3.047619	0.368312
H	1.264914	-4.124160	0.779878
H	-0.120155	-3.350942	1.502319
H	-3.908428	-1.640701	-1.142352
H	-4.053200	-1.060311	0.499812
H	0.719686	-1.117260	0.848863
H	1.865940	-1.996499	1.827209
H	-2.370654	0.165593	-1.732528
H	-3.838981	0.802185	-1.039304
H	1.997617	-1.655602	-1.205052
H	3.096470	-2.663332	-0.288891
H	-1.143835	0.534494	0.371351
H	-2.615133	1.010150	1.194711
H	3.862335	-0.691082	1.006530
H	2.701327	0.326819	0.184734
H	-1.504349	2.474109	-1.241472
H	-2.877615	2.949650	-0.284280
H	3.857178	-0.104155	-2.004612
H	4.965359	0.589803	-0.826933
H	5.027381	-1.132232	-1.183877
H	1.820623	2.803713	-0.532713
H	0.429932	2.017191	-1.037973
H	1.848368	3.639537	1.681488
H	0.443267	4.393989	2.195191

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	1.278821
N1	C14	1.440445
N2	C16	1.374351
N2	H42	1.008223
N2	H43	1.007148
N3	C16	1.377736
N3	H44	1.008864
N3	H45	1.007743
C4	H18	1.094790
C4	C5	1.527580
C4	H17	1.095327
C4	C6	1.524629
C5	H20	1.094912
C5	C7	1.528177
C5	H19	1.093976
C6	H21	1.094006
C6	C8	1.527231
C6	H22	1.095411
C7	C9	1.526361
C7	H23	1.094946
C7	H24	1.094009
C8	H26	1.094697
C8	H25	1.094902
C8	C10	1.526605
C9	H28	1.095039
C9	H27	1.095744
C9	C11	1.523932
C10	H30	1.095251
C10	H29	1.094951
C10	C12	1.522907
C11	C13	1.523621
C11	H32	1.096105
C11	H31	1.094978
C12	C14	1.528320
C12	H33	1.094623
C12	H34	1.095009
C13	H36	1.094430
C13	C15	1.520916
C13	H35	1.094570
C14	H38	1.094336
C14	H37	1.102430
C15	H39	1.092128
C15	H40	1.091318
C15	H41	1.092007

Solvation input


CPCM Dielectric	-0.02311769Eh
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	-677.22837397	Eh
Nuclear Repulsion	1177.58153302	Eh
Electronic Energy	-1854.80990698	Eh
One Electron Energy	-3252.90781183	Eh
Two Electron Energy	1398.09790485	Eh
Potential Energy	-1351.01308563	Eh
Kinetic Energy	673.78471166	Eh
Virial Ratio	2.00511092
Dispersion correction	-0.019789390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70722	-3.40222	1.30500
y	-13.67533	13.20241	-0.47292
z	-4.04866	3.52864	-0.52002
μ [Debye]			3.76760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22837397	Eh
Final Single Point Energy	-677.24816336
CPCM Dielectric	-0.02311769	Eh
Nuclear Repulsion	1177.58153302	Eh
Dispersion correction	-0.019789390	Eh

Report data

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