dodine_CONF1500_octanol

Title:	dodine_CONF1500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401870
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_CONF1500_octanol
N	-0.865364	3.286203	0.662674
N	-1.897644	5.223681	-0.219590
N	0.094344	5.360427	0.928767
C	-1.436949	-2.317373	-0.909923
C	-0.250681	-3.220599	-1.236267
C	-1.636507	-2.064075	0.580232
C	1.109909	-2.621246	-0.896375
C	-2.899977	-1.271267	0.908084
C	2.267012	-3.517053	-1.325228
C	-2.960499	0.134268	0.312172
C	3.651856	-2.914750	-1.104366
C	-1.814389	1.041564	0.740451
C	4.015037	-2.676039	0.356913
C	-1.982949	2.472276	0.250593
C	5.436837	-2.161911	0.529016
C	-0.913062	4.546615	0.454312
H	-2.348539	-2.771271	-1.313423
H	-1.314832	-1.367200	-1.440694
H	-0.271899	-3.458404	-2.304900
H	-0.367973	-4.176899	-0.713831
H	-0.764028	-1.552537	0.996226
H	-1.687280	-3.028550	1.096793
H	1.170884	-2.425410	0.177588
H	1.206508	-1.645927	-1.388353
H	-3.773191	-1.837475	0.567330
H	-2.997154	-1.196658	1.996005
H	2.200215	-4.474387	-0.796159
H	2.153206	-3.754186	-2.388127
H	-2.991614	0.077627	-0.780738
H	-3.909880	0.592378	0.609443
H	3.730002	-1.971046	-1.656001
H	4.399416	-3.582199	-1.545914
H	-0.862599	0.652493	0.366301
H	-1.736745	1.046011	1.833093
H	3.894517	-3.610093	0.915502
H	3.319077	-1.962333	0.806225
H	-2.090847	2.452879	-0.844593
H	-2.944643	2.852208	0.632442
H	5.682068	-2.000993	1.580061
H	6.166882	-2.867691	0.126835
H	5.581764	-1.211742	0.010468
H	-2.012278	6.201462	-0.004027
H	-2.773750	4.745252	-0.350559
H	0.313927	6.167081	0.364002
H	0.919615	4.851488	1.203685

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	1.278408
N1	C14	1.442666
N2	C16	1.371847
N2	H42	1.007802
N2	H43	1.006781
N3	H45	1.007805
N3	H44	1.008894
N3	C16	1.379226
C4	H17	1.095368
C4	H18	1.095198
C4	C6	1.524646
C4	C5	1.526286
C5	C7	1.525108
C5	H19	1.094978
C5	H20	1.095996
C6	H21	1.093591
C6	C8	1.527216
C6	H22	1.095274
C7	H24	1.096641
C7	H23	1.093374
C7	C9	1.524884
C8	H25	1.095083
C8	H26	1.094798
C8	C10	1.527842
C9	C11	1.526218
C9	H28	1.094960
C9	H27	1.095840
C10	H29	1.094819
C10	H30	1.095244
C10	C12	1.523213
C11	C13	1.524539
C11	H32	1.095125
C11	H31	1.095895
C12	H33	1.094198
C12	H34	1.095406
C12	C14	1.521614
C13	H35	1.094990
C13	C15	1.521664
C13	H36	1.093443
C14	H37	1.100659
C14	H38	1.102276
C15	H39	1.091205
C15	H41	1.092116
C15	H40	1.092172

Solvation input


CPCM Dielectric	-0.02342656Eh
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	-677.23109478	Eh
Nuclear Repulsion	1089.51660145	Eh
Electronic Energy	-1766.74769622	Eh
One Electron Energy	-3077.61224096	Eh
Two Electron Energy	1310.86454473	Eh
Potential Energy	-1351.00990345	Eh
Kinetic Energy	673.77880867	Eh
Virial Ratio	2.00512377
Dispersion correction	-0.016016347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.19314	-7.79889	-0.60575
y	-17.97441	19.34006	1.36565
z	-2.20106	1.64311	-0.55795
μ [Debye]			4.05355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23109478	Eh
Final Single Point Energy	-677.24711113
CPCM Dielectric	-0.02342656	Eh
Nuclear Repulsion	1089.51660145	Eh
Dispersion correction	-0.016016347	Eh

Report data

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