dodine_CONF17_octanol

Title:	dodine_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401853
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_CONF17_octanol
N	-0.789213	1.869728	-0.457318
N	-0.780599	3.835553	0.872785
N	1.058935	2.456588	0.773056
C	-1.592717	-2.416461	0.454999
C	-0.400253	-1.960812	-0.378596
C	-2.948172	-2.211064	-0.224306
C	0.932025	-2.077809	0.350657
C	-3.224220	-0.781534	-0.692633
C	2.103432	-1.566850	-0.479756
C	-3.152812	0.260585	0.418051
C	3.440905	-1.628005	0.246278
C	-3.248136	1.705372	-0.063449
C	4.609322	-1.140430	-0.601725
C	-2.102421	2.149673	-0.979871
C	5.945209	-1.220919	0.120734
C	-0.231505	2.691190	0.349317
H	-1.578325	-1.892404	1.416110
H	-1.480759	-3.478151	0.699322
H	-0.532559	-0.915857	-0.673624
H	-0.363413	-2.537746	-1.310529
H	-3.737565	-2.526079	0.466261
H	-3.021638	-2.880974	-1.087286
H	1.112835	-3.119046	0.640098
H	0.878101	-1.508440	1.285860
H	-2.523901	-0.526980	-1.492425
H	-4.217142	-0.746351	-1.153272
H	2.168373	-2.145424	-1.407988
H	1.902272	-0.532655	-0.783826
H	-3.959863	0.071513	1.134099
H	-2.224319	0.143649	0.981530
H	3.633503	-2.657365	0.569066
H	3.384575	-1.030304	1.163227
H	-3.289664	2.363809	0.809870
H	-4.190496	1.858198	-0.600698
H	4.424637	-0.107705	-0.914333
H	4.658391	-1.729860	-1.522716
H	-2.197320	1.628243	-1.936314
H	-2.258072	3.211710	-1.226951
H	6.763925	-0.868340	-0.508869
H	5.945958	-0.612692	1.027883
H	6.177733	-2.246551	0.414935
H	-0.135876	4.565971	1.133970
H	-1.604752	4.195799	0.419055
H	1.279055	2.753908	1.711730
H	1.375067	1.517267	0.586576

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	1.440814
N1	C16	1.279257
N2	H43	1.007411
N2	H42	1.008660
N2	C16	1.372986
N3	H44	1.008940
N3	C16	1.378343
N3	H45	1.008483
C4	C5	1.524620
C4	C6	1.530000
C4	H17	1.094796
C4	H18	1.095178
C5	H20	1.096681
C5	C7	1.523307
C5	H19	1.093836
C6	H21	1.095107
C6	H22	1.094948
C6	C8	1.529408
C7	H23	1.095738
C7	H24	1.096218
C7	C9	1.524093
C8	H26	1.095135
C8	H25	1.093120
C8	C10	1.524707
C9	C11	1.523056
C9	H27	1.095710
C9	H28	1.096578
C10	H30	1.092374
C10	C12	1.525889
C10	H29	1.095356
C11	C13	1.523823
C11	H31	1.095841
C11	H32	1.096000
C12	H33	1.094509
C12	H34	1.095461
C12	C14	1.532937
C13	H35	1.094693
C13	C15	1.520861
C13	H36	1.094559
C14	H37	1.093471
C14	H38	1.101453
C15	H41	1.092036
C15	H39	1.091333
C15	H40	1.092181

Solvation input


CPCM Dielectric	-0.02143906Eh
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	-677.22843082	Eh
Nuclear Repulsion	1161.47302723	Eh
Electronic Energy	-1838.70145805	Eh
One Electron Energy	-3221.68063935	Eh
Two Electron Energy	1382.97918130	Eh
Potential Energy	-1351.00360255	Eh
Kinetic Energy	673.77517173	Eh
Virial Ratio	2.00512524
Dispersion correction	-0.019057750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88881	-5.82879	0.06002
y	-9.82776	11.12894	1.30118
z	0.01192	0.86679	0.87871
μ [Debye]			3.99378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22843082	Eh
Final Single Point Energy	-677.24748857
CPCM Dielectric	-0.02143906	Eh
Nuclear Repulsion	1161.47302723	Eh
Dispersion correction	-0.019057750	Eh

Report data

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