dodine_CONF555_octanol

Title:	dodine_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401789
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_CONF555_octanol
N	-2.667053	3.406872	1.058526
N	-1.299516	5.273186	0.573083
N	-2.030080	4.865171	2.720263
C	-0.122064	-1.893564	-0.451740
C	0.343739	-3.155562	0.266230
C	-1.354646	-1.270555	0.190858
C	1.519966	-3.867420	-0.395405
C	-1.833110	-0.004089	-0.508235
C	2.815895	-3.064737	-0.411860
C	-3.103701	0.566730	0.110235
C	3.988274	-3.841900	-0.997622
C	-3.609895	1.840783	-0.558755
C	5.289581	-3.049926	-1.017723
C	-2.730214	3.065837	-0.341638
C	6.453153	-3.835632	-1.603498
C	-2.026334	4.458020	1.402943
H	-0.340981	-2.133858	-1.498533
H	0.683306	-1.152612	-0.472828
H	-0.497738	-3.853357	0.329274
H	0.606039	-2.907520	1.300952
H	-1.139523	-1.042093	1.240768
H	-2.166196	-2.006977	0.202699
H	1.247954	-4.140552	-1.421247
H	1.698647	-4.812008	0.128813
H	-1.031502	0.741481	-0.484431
H	-2.014116	-0.219944	-1.567462
H	2.678963	-2.141793	-0.983830
H	3.060453	-2.754545	0.610575
H	-3.888837	-0.194551	0.059057
H	-2.939381	0.758690	1.174555
H	3.741397	-4.156558	-2.017946
H	4.135873	-4.764543	-0.425179
H	-4.614210	2.068606	-0.189169
H	-3.712258	1.669963	-1.635558
H	5.537930	-2.734620	0.000643
H	5.144725	-2.129518	-1.592090
H	-1.732992	2.870952	-0.763090
H	-3.145055	3.885248	-0.949375
H	6.252445	-4.135020	-2.634374
H	7.373003	-3.248576	-1.607075
H	6.648212	-4.745215	-1.031507
H	-1.148373	6.221451	0.879233
H	-1.489281	5.207710	-0.413601
H	-1.192558	5.325338	3.044504
H	-2.339053	4.148283	3.357825

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	1.278302
N1	C14	1.442482
N2	H43	1.006898
N2	H42	1.007858
N2	C16	1.371651
N3	C16	1.378810
N3	H45	1.007908
N3	H44	1.009123
C4	C5	1.524825
C4	H18	1.094566
C4	H17	1.096103
C4	C6	1.523263
C5	H20	1.095890
C5	H19	1.094978
C5	C7	1.525783
C6	H22	1.095934
C6	H21	1.095803
C6	C8	1.523678
C7	H24	1.094978
C7	H23	1.095876
C7	C9	1.524468
C8	H25	1.094996
C8	H26	1.096047
C8	C10	1.524054
C9	H28	1.096084
C9	H27	1.094407
C9	C11	1.523671
C10	H29	1.094809
C10	H30	1.093904
C10	C12	1.525448
C11	H32	1.095786
C11	H31	1.095910
C11	C13	1.523492
C12	H33	1.094142
C12	H34	1.095063
C12	C14	1.523724
C13	H36	1.094546
C13	H35	1.094607
C13	C15	1.521304
C14	H37	1.100024
C14	H38	1.101305
C15	H41	1.092045
C15	H39	1.092072
C15	H40	1.091225

Solvation input


CPCM Dielectric	-0.02286853Eh
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	-677.23296921	Eh
Nuclear Repulsion	1058.81520054	Eh
Electronic Energy	-1736.04816975	Eh
One Electron Energy	-3016.22781355	Eh
Two Electron Energy	1280.17964380	Eh
Potential Energy	-1351.02160199	Eh
Kinetic Energy	673.78863278	Eh
Virial Ratio	2.00511189
Dispersion correction	-0.015124302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.52954	-13.61414	0.91540
y	-19.09092	20.42394	1.33301
z	-7.08272	6.92669	-0.15603
μ [Debye]			4.12932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23296921	Eh
Final Single Point Energy	-677.24809352
CPCM Dielectric	-0.02286853	Eh
Nuclear Repulsion	1058.81520054	Eh
Dispersion correction	-0.015124302	Eh

Report data

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