dodine_CONF14_octanol

Title:	dodine_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401878
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_CONF14_octanol
N	-0.277180	1.876530	-0.073754
N	0.347936	4.155489	-0.147178
N	1.441853	2.579987	-1.427751
C	-1.431951	-2.209672	-1.082241
C	-0.344160	-3.274674	-0.952217
C	-2.355016	-2.115653	0.128245
C	0.665370	-3.034920	0.169873
C	-3.438502	-1.044358	0.001879
C	1.442287	-1.729843	0.038778
C	-2.916239	0.385959	-0.127507
C	2.474676	-1.540617	1.144653
C	-2.166133	0.896031	1.099579
C	3.139580	-0.167133	1.142720
C	-1.369302	2.164604	0.824769
C	3.964591	0.124278	-0.102709
C	0.445609	2.837180	-0.509819
H	-2.036192	-2.429891	-1.968706
H	-0.966949	-1.239483	-1.277122
H	0.196618	-3.343840	-1.901830
H	-0.815156	-4.252236	-0.804536
H	-1.768804	-1.937465	1.033944
H	-2.837787	-3.087205	0.279135
H	1.373208	-3.870351	0.184586
H	0.161380	-3.060008	1.141340
H	-4.061671	-1.273231	-0.868912
H	-4.102972	-1.106986	0.870265
H	1.930697	-1.703643	-0.941102
H	0.755000	-0.878206	0.054648
H	-2.270157	0.464409	-1.005457
H	-3.761146	1.054203	-0.323624
H	3.240870	-2.320427	1.071654
H	1.984816	-1.689379	2.112556
H	-1.471079	0.138582	1.472867
H	-2.876825	1.083695	1.910174
H	3.782606	-0.080353	2.023080
H	2.367614	0.599959	1.256939
H	-2.056053	2.929058	0.425481
H	-1.007385	2.564132	1.783024
H	4.436049	1.106650	-0.043477
H	4.760706	-0.612771	-0.230693
H	3.361013	0.109723	-1.011363
H	0.712556	4.835989	-0.794897
H	-0.512713	4.446496	0.286368
H	2.265655	3.159201	-1.364139
H	1.667650	1.600296	-1.502961

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	1.443281
N1	C16	1.278837
N2	C16	1.370762
N2	H42	1.007754
N2	H43	1.006660
N3	C16	1.378858
N3	H45	1.008184
N3	H44	1.009052
C4	H18	1.093376
C4	C5	1.527882
C4	H17	1.095182
C4	C6	1.525177
C5	H20	1.095114
C5	C7	1.528306
C5	H19	1.094984
C6	H22	1.095331
C6	H21	1.093474
C6	C8	1.528916
C7	H24	1.094707
C7	H23	1.095078
C7	C9	1.524471
C8	H26	1.095234
C8	H25	1.094988
C8	C10	1.528171
C9	H27	1.095169
C9	H28	1.094487
C9	C11	1.524662
C10	H29	1.092874
C10	H30	1.094934
C10	C12	1.525966
C11	C13	1.525962
C11	H31	1.095667
C11	H32	1.094956
C12	H33	1.093697
C12	C14	1.523068
C12	H34	1.094242
C13	H35	1.093639
C13	C15	1.522057
C13	H36	1.094261
C14	H37	1.102473
C14	H38	1.099481
C15	H39	1.091254
C15	H41	1.090949
C15	H40	1.092438

Solvation input


CPCM Dielectric	-0.02117595Eh
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	-677.22807835	Eh
Nuclear Repulsion	1197.55679389	Eh
Electronic Energy	-1874.78487224	Eh
One Electron Energy	-3294.12003809	Eh
Two Electron Energy	1419.33516586	Eh
Potential Energy	-1351.00912053	Eh
Kinetic Energy	673.78104218	Eh
Virial Ratio	2.00511596
Dispersion correction	-0.020827408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19252	-1.67680	0.51572
y	-9.05963	10.62171	1.56208
z	1.72828	-1.81461	-0.08633
μ [Debye]			4.18705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22807835	Eh
Final Single Point Energy	-677.24890576
CPCM Dielectric	-0.02117595	Eh
Nuclear Repulsion	1197.55679389	Eh
Dispersion correction	-0.020827408	Eh

Report data

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