dodine_CONF1354_octanol

Title:	dodine_CONF1354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401882
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_CONF1354_octanol
N	-0.998961	2.080083	0.494879
N	0.963518	2.491208	-0.750272
N	1.069069	1.934890	1.487846
C	-1.670714	-2.383956	0.863389
C	-0.288346	-1.749106	0.723615
C	-2.581811	-2.238843	-0.358853
C	0.546649	-2.299199	-0.427455
C	-2.685893	-0.822304	-0.919394
C	1.841380	-1.530495	-0.678665
C	-3.247702	0.201781	0.060227
C	2.822311	-1.549759	0.488547
C	-3.207841	1.640072	-0.450108
C	4.197939	-0.983749	0.145964
C	-1.800584	2.175594	-0.699517
C	4.190310	0.496338	-0.212389
C	0.269435	2.211274	0.398325
H	-2.161910	-1.949781	1.739091
H	-1.560133	-3.449684	1.089890
H	0.249430	-1.888692	1.666024
H	-0.395625	-0.666002	0.607037
H	-3.580288	-2.601572	-0.093195
H	-2.233199	-2.902964	-1.155151
H	-0.041716	-2.282306	-1.349592
H	0.777083	-3.354325	-0.239203
H	-1.697784	-0.505723	-1.266367
H	-3.316288	-0.842961	-1.814760
H	2.335143	-1.951921	-1.561418
H	1.592170	-0.496866	-0.940459
H	-4.282856	-0.064853	0.298389
H	-2.701814	0.157525	1.005662
H	2.941531	-2.582197	0.835067
H	2.408074	-0.991806	1.334562
H	-3.707893	2.288044	0.276381
H	-3.780823	1.724197	-1.379708
H	4.627855	-1.557100	-0.681975
H	4.867410	-1.138399	0.997090
H	-1.355304	1.630818	-1.545170
H	-1.892175	3.216009	-1.045156
H	3.780277	1.096253	0.602988
H	5.200912	0.858978	-0.408363
H	3.596424	0.700927	-1.104674
H	1.942050	2.716292	-0.669373
H	0.485712	3.014211	-1.465245
H	1.889097	2.511114	1.603205
H	0.549759	1.827813	2.345009

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	1.441632
N1	C16	1.278813
N2	C16	1.370908
N2	H42	1.007339
N2	H43	1.006488
N3	C16	1.379441
N3	H44	1.008855
N3	H45	1.007907
C4	H18	1.095129
C4	H17	1.093908
C4	C5	1.527584
C4	C6	1.531349
C5	H19	1.093994
C5	H20	1.094629
C5	C7	1.524723
C6	H21	1.095036
C6	H22	1.093928
C6	C8	1.526965
C7	H24	1.096280
C7	C9	1.526545
C7	H23	1.093981
C8	H25	1.094063
C8	H26	1.095219
C8	C10	1.524479
C9	H27	1.095744
C9	H28	1.095003
C9	C11	1.524789
C10	H30	1.092611
C10	H29	1.095152
C10	C12	1.526667
C11	H31	1.095544
C11	H32	1.094827
C11	C13	1.526461
C12	H34	1.095236
C12	C14	1.526224
C12	H33	1.094398
C13	C15	1.522870
C13	H36	1.093857
C13	H35	1.095008
C14	H38	1.100145
C14	H37	1.100084
C15	H40	1.091435
C15	H41	1.091206
C15	H39	1.092183

Solvation input


CPCM Dielectric	-0.02266202Eh
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	-677.22562470	Eh
Nuclear Repulsion	1219.75869631	Eh
Electronic Energy	-1896.98432101	Eh
One Electron Energy	-3338.48541801	Eh
Two Electron Energy	1441.50109700	Eh
Potential Energy	-1351.00120886	Eh
Kinetic Energy	673.77558416	Eh
Virial Ratio	2.00512046
Dispersion correction	-0.022374782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30195	-2.91530	1.38665
y	-7.16883	8.32135	1.15251
z	-2.42274	1.99778	-0.42496
μ [Debye]			4.70862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2256247	Eh
Final Single Point Energy	-677.24799948
CPCM Dielectric	-0.02266202	Eh
Nuclear Repulsion	1219.75869631	Eh
Dispersion correction	-0.022374782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License