dodine_CONF1548_octanol

Title:	dodine_CONF1548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401864
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_CONF1548_octanol
N	-1.707001	3.426471	0.715440
N	-2.818721	4.905388	2.186795
N	-0.516619	4.827355	2.098711
C	0.097479	-1.559370	-0.295280
C	0.658200	-2.905309	0.148587
C	-1.261211	-1.681236	-0.977139
C	1.953555	-2.806723	0.950913
C	-1.829661	-0.358217	-1.482987
C	3.123952	-2.150962	0.218892
C	-2.127155	0.655210	-0.383653
C	3.527916	-2.820205	-1.092728
C	-2.752999	1.938648	-0.912252
C	3.968287	-4.272326	-0.946618
C	-2.968002	2.996000	0.161528
C	4.469020	-4.867121	-2.254540
C	-1.710612	4.333410	1.615502
H	0.795210	-1.068808	-0.982217
H	0.021580	-0.904053	0.578117
H	0.803937	-3.547037	-0.726670
H	-0.090392	-3.413160	0.765641
H	-1.975262	-2.140754	-0.284533
H	-1.171828	-2.373881	-1.820383
H	2.242693	-3.808289	1.282408
H	1.757631	-2.239497	1.866777
H	-1.131790	0.083528	-2.203095
H	-2.750051	-0.559133	-2.041307
H	2.889748	-1.100822	0.021905
H	3.989316	-2.138527	0.889657
H	-2.800660	0.201747	0.353549
H	-1.210050	0.905793	0.154383
H	4.347728	-2.245366	-1.535983
H	2.705028	-2.763279	-1.813404
H	-3.717262	1.711151	-1.377174
H	-2.121566	2.358078	-1.702165
H	3.139769	-4.879148	-0.570756
H	4.757682	-4.336383	-0.190493
H	-3.527654	3.830859	-0.288011
H	-3.634044	2.575589	0.930732
H	5.327157	-4.312937	-2.640342
H	4.778522	-5.906225	-2.131230
H	3.693309	-4.846044	-3.022880
H	-2.703529	5.815860	2.602462
H	-3.690077	4.808137	1.692247
H	-0.517576	5.110263	3.067299
H	0.273552	4.243457	1.875018

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	1.442999
N1	C16	1.277757
N2	H43	1.006626
N2	H42	1.007476
N2	C16	1.371656
N3	H44	1.009059
N3	C16	1.379526
N3	H45	1.007644
C4	H17	1.095154
C4	H18	1.094543
C4	C5	1.524132
C4	C6	1.525064
C5	H20	1.095015
C5	C7	1.526889
C5	H19	1.095047
C6	H21	1.095778
C6	C8	1.526236
C6	H22	1.094900
C7	C9	1.528302
C7	H24	1.094960
C7	H23	1.093903
C8	H25	1.095773
C8	H26	1.095083
C8	C10	1.524491
C9	H28	1.094959
C9	H27	1.093823
C9	C11	1.526899
C10	H30	1.092408
C10	C12	1.522600
C10	H29	1.096679
C11	C13	1.524444
C11	H32	1.095335
C11	H31	1.094992
C12	H34	1.094802
C12	H33	1.094400
C12	C14	1.522243
C13	H36	1.094976
C13	H35	1.093594
C13	C15	1.521570
C14	H37	1.101038
C14	H38	1.100923
C15	H39	1.091953
C15	H40	1.091208
C15	H41	1.092025

Solvation input


CPCM Dielectric	-0.02268840Eh
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	-677.23053860	Eh
Nuclear Repulsion	1087.32173934	Eh
Electronic Energy	-1764.55227794	Eh
One Electron Energy	-3073.38419467	Eh
Two Electron Energy	1308.83191673	Eh
Potential Energy	-1351.02044741	Eh
Kinetic Energy	673.78990881	Eh
Virial Ratio	2.00510638
Dispersion correction	-0.016241526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.59242	-10.22538	-0.63296
y	-19.70214	20.76447	1.06233
z	-6.73692	7.84658	1.10966
μ [Debye]			4.22315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2305386	Eh
Final Single Point Energy	-677.24678013
CPCM Dielectric	-0.0226884	Eh
Nuclear Repulsion	1087.32173934	Eh
Dispersion correction	-0.016241526	Eh

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