dodine_CONF1016_water

Title:	dodine_CONF1016_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401721
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_CONF1016_water
N	-1.384695	4.066595	0.173245
N	-1.950798	3.473898	2.403580
N	-1.801319	5.676240	1.762700
C	-1.159848	-2.926346	0.304883
C	0.252432	-2.719477	0.846034
C	-1.648944	-1.860398	-0.672302
C	1.333958	-2.690677	-0.227345
C	-1.712720	-0.455001	-0.086505
C	2.738524	-2.621904	0.361436
C	-2.324086	0.550652	-1.055875
C	3.850835	-2.489186	-0.674111
C	-2.510914	1.953066	-0.485233
C	4.009260	-3.699044	-1.587065
C	-1.202046	2.678195	-0.179515
C	5.178136	-3.553023	-2.549449
C	-1.698055	4.354640	1.381835
H	-1.857197	-2.978797	1.147181
H	-1.208229	-3.903366	-0.186378
H	0.473923	-3.528347	1.549780
H	0.299539	-1.796333	1.432497
H	-2.647814	-2.142980	-1.019947
H	-1.016546	-1.851511	-1.565962
H	1.183107	-1.829617	-0.887019
H	1.233076	-3.579048	-0.859359
H	-2.305177	-0.473654	0.835893
H	-0.709435	-0.129856	0.203657
H	2.790209	-1.769235	1.046224
H	2.919455	-3.511803	0.974428
H	-1.705443	0.606891	-1.958479
H	-3.298475	0.174302	-1.382521
H	4.799250	-2.316714	-0.155081
H	3.674402	-1.595963	-1.283602
H	-3.129020	1.897573	0.416614
H	-3.073045	2.555852	-1.204159
H	3.091263	-3.862048	-2.157844
H	4.149338	-4.595548	-0.974698
H	-0.634688	2.117730	0.577735
H	-0.581616	2.637613	-1.079201
H	5.051846	-2.683508	-3.197206
H	6.120515	-3.427002	-2.012872
H	5.280944	-4.428403	-3.192182
H	-1.783046	3.816614	3.336871
H	-1.631183	2.526896	2.275144
H	-2.490068	5.867703	2.475508
H	-1.880455	6.310807	0.983881

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	1.281349
N1	C14	1.444110
N2	H42	1.008279
N2	H43	1.007702
N2	C16	1.372424
N3	H44	1.009519
N3	C16	1.379256
N3	H45	1.007719
C4	H18	1.094644
C4	H17	1.094766
C4	C6	1.526549
C4	C5	1.526491
C5	H19	1.094800
C5	C7	1.524031
C5	H20	1.094693
C6	H22	1.094822
C6	H21	1.094738
C6	C8	1.523931
C7	H24	1.094907
C7	H23	1.095148
C7	C9	1.524532
C8	H25	1.096436
C8	C10	1.524724
C8	H26	1.093844
C9	H27	1.094829
C9	C11	1.525519
C9	H28	1.095635
C10	C12	1.525550
C10	H29	1.095708
C10	H30	1.094427
C11	H32	1.095653
C11	H31	1.094820
C11	C13	1.523923
C12	H34	1.093708
C12	C14	1.527223
C12	H33	1.094743
C13	H36	1.094685
C13	C15	1.521110
C13	H35	1.093196
C14	H38	1.093625
C14	H37	1.099747
C15	H39	1.091602
C15	H40	1.091730
C15	H41	1.090855

Solvation input


CPCM Dielectric	-0.02716911Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.21923534	Eh
Nuclear Repulsion	1094.23819113	Eh
Electronic Energy	-1771.45742648	Eh
One Electron Energy	-3086.41537843	Eh
Two Electron Energy	1314.95795195	Eh
Potential Energy	-1351.01898423	Eh
Kinetic Energy	673.79974889	Eh
Virial Ratio	2.00507493
Dispersion correction	-0.016614937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.32960	-10.79424	-0.46464
y	-20.60557	20.25689	-0.34868
z	-5.39659	6.94345	1.54686
μ [Debye]			4.19992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.21923534	Eh
Final Single Point Energy	-677.23585028
CPCM Dielectric	-0.02716911	Eh
Nuclear Repulsion	1094.23819113	Eh
Dispersion correction	-0.016614937	Eh

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