dodine_CONF1001_water

Title:	dodine_CONF1001_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401727
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_CONF1001_water
N	-2.687907	4.058836	1.929603
N	-4.445913	4.493617	0.390182
N	-3.842449	6.046554	1.975835
C	0.931712	-1.562741	0.295203
C	1.310664	-2.823257	-0.472579
C	0.130819	-0.568691	-0.536077
C	2.113359	-3.811409	0.364966
C	-0.267027	0.682228	0.237612
C	2.383642	-5.144399	-0.329893
C	-1.055323	1.676422	-0.607975
C	3.188090	-5.058989	-1.624785
C	-1.396547	2.982178	0.104544
C	4.584295	-4.473228	-1.454479
C	-2.376650	2.814878	1.264332
C	5.396721	-4.513679	-2.740137
C	-3.609523	4.799541	1.435618
H	1.840471	-1.075853	0.665405
H	0.353697	-1.840957	1.183284
H	1.878397	-2.541229	-1.365112
H	0.399884	-3.313366	-0.834597
H	-0.771107	-1.059909	-0.917163
H	0.714000	-0.279634	-1.417242
H	1.568582	-4.012592	1.292931
H	3.056201	-3.346589	0.670057
H	-0.849808	0.386963	1.115451
H	0.633996	1.173260	0.621512
H	2.909231	-5.805538	0.366542
H	1.425958	-5.630383	-0.541456
H	-0.475398	1.908881	-1.506533
H	-1.978625	1.203287	-0.960126
H	2.640274	-4.475781	-2.371835
H	3.277123	-6.066936	-2.042742
H	-1.819202	3.682021	-0.623383
H	-0.478601	3.448597	0.475659
H	5.113534	-5.023803	-0.670201
H	4.515683	-3.439178	-1.105507
H	-3.265347	2.279458	0.899801
H	-1.933600	2.145897	2.004387
H	5.522707	-5.537702	-3.097089
H	4.908778	-3.947499	-3.535693
H	6.392131	-4.090368	-2.599445
H	-4.866133	5.275466	-0.086900
H	-4.140694	3.775106	-0.244844
H	-4.799373	6.365714	1.935796
H	-3.443593	6.165080	2.893532

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	1.281422
N1	C14	1.444610
N2	C16	1.373344
N2	H43	1.006317
N2	H42	1.007710
N3	C16	1.378815
N3	H45	1.007622
N3	H44	1.009539
C4	H17	1.095423
C4	C5	1.523809
C4	H18	1.095533
C4	C6	1.523349
C5	H20	1.095803
C5	H19	1.094749
C5	C7	1.523891
C6	C8	1.523704
C6	H21	1.095442
C6	H22	1.095493
C7	H23	1.094703
C7	H24	1.094573
C7	C9	1.527332
C8	H25	1.094265
C8	C10	1.524746
C8	H26	1.095598
C9	C11	1.526819
C9	H27	1.094701
C9	H28	1.094577
C10	C12	1.526144
C10	H30	1.095607
C10	H29	1.094421
C11	C13	1.523650
C11	H31	1.094677
C11	H32	1.094793
C12	H33	1.094667
C12	H34	1.094485
C12	C14	1.527645
C13	H35	1.094677
C13	C15	1.521377
C13	H36	1.093503
C14	H38	1.091563
C14	H37	1.099700
C15	H41	1.090792
C15	H39	1.091746
C15	H40	1.091585

Solvation input


CPCM Dielectric	-0.02797295Eh
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	-677.22040032	Eh
Nuclear Repulsion	1051.32401683	Eh
Electronic Energy	-1728.54441715	Eh
One Electron Energy	-3000.78828648	Eh
Two Electron Energy	1272.24386933	Eh
Potential Energy	-1351.01750558	Eh
Kinetic Energy	673.79710525	Eh
Virial Ratio	2.00508060
Dispersion correction	-0.015829927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03179	-18.26256	-1.23076
y	-22.18634	22.59377	0.40743
z	-9.34421	8.32383	-1.02038
μ [Debye]			4.19355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22040032	Eh
Final Single Point Energy	-677.23623025
CPCM Dielectric	-0.02797295	Eh
Nuclear Repulsion	1051.32401683	Eh
Dispersion correction	-0.015829927	Eh

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