dodine_CONF1428_octanol

Title:	dodine_CONF1428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401875
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_CONF1428_octanol
N	-2.075846	3.553097	1.094029
N	-2.389380	5.577840	-0.089414
N	-0.704953	5.363003	1.465105
C	-0.335782	-1.683834	-1.216194
C	0.902673	-2.510590	-1.552959
C	-0.586442	-1.523845	0.279903
C	2.216946	-1.855991	-1.138890
C	-1.880410	-0.788519	0.620414
C	3.458729	-2.598392	-1.628920
C	-1.893301	0.678524	0.204731
C	3.615575	-4.026495	-1.110843
C	-3.154659	1.413465	0.639848
C	3.727004	-4.134698	0.405102
C	-3.119421	2.905706	0.337983
C	4.003184	-5.556093	0.872202
C	-1.764275	4.761329	0.817932
H	-1.212946	-2.158971	-1.668510
H	-0.247204	-0.701270	-1.690847
H	0.925629	-2.689912	-2.633352
H	0.809236	-3.497753	-1.088023
H	0.251671	-0.998528	0.748702
H	-0.611158	-2.518646	0.737800
H	2.257480	-1.745191	-0.051558
H	2.242496	-0.836880	-1.539512
H	-2.727950	-1.310839	0.161646
H	-2.042820	-0.846336	1.701719
H	3.447940	-2.619317	-2.723759
H	4.347632	-2.023078	-1.349643
H	-1.019128	1.179732	0.631985
H	-1.792373	0.764383	-0.882374
H	4.514187	-4.460001	-1.562250
H	2.783597	-4.647577	-1.458752
H	-3.313558	1.272451	1.714203
H	-4.024522	0.975070	0.140227
H	2.807375	-3.775164	0.875788
H	4.525458	-3.473046	0.757236
H	-2.998713	3.028381	-0.751067
H	-4.106242	3.329593	0.572947
H	4.936966	-5.938559	0.454282
H	4.083602	-5.614008	1.958988
H	3.205913	-6.237321	0.567012
H	-2.989023	5.136395	-0.766633
H	-1.848331	6.335761	-0.474859
H	-0.798044	6.352885	1.635954
H	-0.403872	4.861233	2.285797

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	1.277940
N1	C14	1.442141
N2	H42	1.006514
N2	H43	1.007842
N2	C16	1.371395
N3	H45	1.007948
N3	H44	1.008822
N3	C16	1.379495
C4	H18	1.094794
C4	C5	1.526665
C4	C6	1.525363
C4	H17	1.095336
C5	H19	1.095414
C5	C7	1.525538
C5	H20	1.095165
C6	C8	1.526763
C6	H22	1.095404
C6	H21	1.094607
C7	H23	1.093714
C7	H24	1.095326
C7	C9	1.527519
C8	H26	1.094961
C8	C10	1.524852
C8	H25	1.096180
C9	H28	1.095048
C9	H27	1.095092
C9	C11	1.527247
C10	C12	1.523315
C10	H30	1.095151
C10	H29	1.094502
C11	C13	1.523881
C11	H31	1.095080
C11	H32	1.094975
C12	C14	1.522875
C12	H33	1.095159
C12	H34	1.094748
C13	C15	1.521454
C13	H35	1.093859
C13	H36	1.095130
C14	H38	1.099411
C14	H37	1.102565
C15	H39	1.092193
C15	H40	1.091295
C15	H41	1.092178

Solvation input


CPCM Dielectric	-0.02256401Eh
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	-677.23048246	Eh
Nuclear Repulsion	1080.15137690	Eh
Electronic Energy	-1757.38185936	Eh
One Electron Energy	-3058.99658284	Eh
Two Electron Energy	1301.61472348	Eh
Potential Energy	-1351.01137681	Eh
Kinetic Energy	673.78089435	Eh
Virial Ratio	2.00511975
Dispersion correction	-0.016160755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.17394	-10.32278	-0.14884
y	-21.45701	22.93167	1.47467
z	-3.59878	2.91504	-0.68374
μ [Debye]			4.14889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23048246	Eh
Final Single Point Energy	-677.24664321
CPCM Dielectric	-0.02256401	Eh
Nuclear Repulsion	1080.1513769	Eh
Dispersion correction	-0.016160755	Eh

Report data

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