dodine_CONF113_octanol

Title:	dodine_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401906
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_CONF113_octanol
N	-0.949236	2.713265	0.672834
N	0.937963	2.225910	-0.677884
N	1.111978	2.365801	1.617684
C	-1.254487	-2.016965	0.222482
C	-0.213403	-3.023280	-0.250800
C	-2.366618	-1.788870	-0.793154
C	0.937531	-3.231023	0.730589
C	-3.470747	-0.849385	-0.310624
C	1.796851	-1.997542	1.004565
C	-3.001010	0.531902	0.142171
C	2.444396	-1.401124	-0.239807
C	-2.256669	1.318041	-0.929017
C	3.480892	-0.332270	0.080479
C	-1.827462	2.712570	-0.470907
C	4.106034	0.278390	-1.164378
C	0.299048	2.483315	0.510345
H	-0.764306	-1.065434	0.443622
H	-1.686876	-2.359083	1.170133
H	0.179491	-2.709526	-1.223601
H	-0.701136	-3.987527	-0.427493
H	-2.819760	-2.750969	-1.054408
H	-1.929599	-1.407476	-1.721864
H	1.584739	-4.028796	0.351596
H	0.533502	-3.598688	1.679647
H	-4.209303	-0.734625	-1.111004
H	-4.002221	-1.325883	0.519774
H	1.207967	-1.225150	1.509883
H	2.582072	-2.280491	1.713476
H	-3.876636	1.108465	0.459436
H	-2.373303	0.436967	1.031425
H	1.676502	-0.966589	-0.888544
H	2.918673	-2.198841	-0.823561
H	-2.900045	1.428405	-1.809122
H	-1.377207	0.761206	-1.265750
H	4.267160	-0.765182	0.707135
H	3.015461	0.452858	0.684169
H	-1.413317	3.252235	-1.337356
H	-2.727738	3.272913	-0.199178
H	4.833683	1.052006	-0.912934
H	4.625155	-0.476529	-1.758875
H	3.350608	0.733436	-1.808860
H	1.937905	2.350901	-0.708200
H	0.480669	2.535534	-1.519916
H	2.071398	2.658176	1.510568
H	0.691974	2.719238	2.462772

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	1.279646
N1	C14	1.442021
N2	C16	1.373447
N2	H43	1.006977
N2	H42	1.008179
N3	C16	1.378718
N3	H44	1.008684
N3	H45	1.007718
C4	H17	1.092974
C4	C5	1.523326
C4	H18	1.096379
C4	C6	1.523279
C5	H19	1.095057
C5	H20	1.094932
C5	C7	1.526739
C6	C8	1.527929
C6	H22	1.094965
C6	H21	1.095092
C7	H24	1.095047
C7	C9	1.528061
C7	H23	1.094968
C8	H25	1.095100
C8	H26	1.095023
C8	C10	1.527622
C9	H27	1.094861
C9	H28	1.095074
C9	C11	1.524300
C10	H30	1.092612
C10	H29	1.095355
C10	C12	1.522991
C11	C13	1.522943
C11	H32	1.096385
C11	H31	1.095145
C12	C14	1.529312
C12	H33	1.095764
C12	H34	1.094033
C13	H36	1.094301
C13	C15	1.520979
C13	H35	1.094682
C14	H38	1.094677
C14	H37	1.101584
C15	H41	1.092288
C15	H39	1.091411
C15	H40	1.092161

Solvation input


CPCM Dielectric	-0.02443606Eh
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	-677.22838797	Eh
Nuclear Repulsion	1204.01366454	Eh
Electronic Energy	-1881.24205251	Eh
One Electron Energy	-3306.45135471	Eh
Two Electron Energy	1425.20930220	Eh
Potential Energy	-1351.00755956	Eh
Kinetic Energy	673.77917159	Eh
Virial Ratio	2.00511921
Dispersion correction	-0.021048501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29747	-2.80590	1.49157
y	-9.14350	9.72126	0.57776
z	-4.12171	3.32892	-0.79279
μ [Debye]			4.53774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22838797	Eh
Final Single Point Energy	-677.24943647
CPCM Dielectric	-0.02443606	Eh
Nuclear Repulsion	1204.01366454	Eh
Dispersion correction	-0.021048501	Eh

Report data

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