dodine_CONF177_octanol

Title:	dodine_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401849
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_CONF177_octanol
N	-0.376264	1.936547	0.179846
N	0.171801	4.208364	-0.189302
N	1.697781	2.539472	-0.613319
C	-1.546778	-2.656110	-0.808593
C	-0.489706	-3.529634	-0.133862
C	-2.605480	-2.137233	0.161332
C	0.542878	-2.744471	0.676261
C	-3.508693	-1.058522	-0.436446
C	1.574919	-2.028153	-0.187472
C	-2.825988	0.297722	-0.615631
C	2.565255	-1.195459	0.618063
C	-2.580421	1.033878	0.696102
C	3.714539	-0.653020	-0.223450
C	-1.729223	2.285803	0.538676
C	4.645781	0.262258	0.555904
C	0.428942	2.861671	-0.180957
H	-2.046560	-3.228453	-1.596275
H	-1.058030	-1.820347	-1.318459
H	0.035677	-4.122311	-0.889775
H	-0.992297	-4.254122	0.515157
H	-2.128168	-1.752427	1.067536
H	-3.217861	-2.982559	0.490643
H	1.067501	-3.427673	1.351266
H	0.038942	-2.017389	1.322375
H	-3.887039	-1.408371	-1.402588
H	-4.390920	-0.928668	0.199009
H	2.120378	-2.773551	-0.777341
H	1.074441	-1.376389	-0.911163
H	-1.878138	0.172322	-1.146774
H	-3.446176	0.930119	-1.259280
H	2.975070	-1.798615	1.436020
H	2.032386	-0.363758	1.093513
H	-2.090976	0.376447	1.420910
H	-3.543226	1.311939	1.136610
H	3.314452	-0.115270	-1.089526
H	4.285809	-1.492009	-0.632663
H	-2.213750	2.939635	-0.205110
H	-1.759662	2.844242	1.485053
H	5.469636	0.619843	-0.063955
H	4.116340	1.139463	0.934698
H	5.082112	-0.251770	1.414976
H	0.712463	4.776720	-0.821704
H	-0.790820	4.494252	-0.119671
H	2.420205	3.210368	-0.399675
H	1.970776	1.596528	-0.385461

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	1.442649
N1	C16	1.278433
N2	C16	1.371048
N2	H42	1.007609
N2	H43	1.006588
N3	H45	1.007764
N3	H44	1.008782
N3	C16	1.378659
C4	C5	1.528302
C4	H17	1.094441
C4	H18	1.094229
C4	C6	1.526708
C5	H19	1.094851
C5	H20	1.094854
C5	C7	1.529382
C6	H21	1.094124
C6	H22	1.094547
C6	C8	1.528643
C7	H23	1.094361
C7	H24	1.095474
C7	C9	1.524551
C8	H25	1.094975
C8	H26	1.094984
C8	C10	1.528918
C9	C11	1.524149
C9	H27	1.095942
C9	H28	1.094990
C10	H29	1.093736
C10	H30	1.094917
C10	C12	1.524097
C11	H32	1.096234
C11	H31	1.095810
C11	C13	1.524217
C12	C14	1.522050
C12	H33	1.094129
C12	H34	1.094696
C13	H36	1.094398
C13	H35	1.095140
C13	C15	1.520637
C14	H38	1.099277
C14	H37	1.102488
C15	H41	1.092069
C15	H39	1.091251
C15	H40	1.092374

Solvation input


CPCM Dielectric	-0.02258879Eh
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	-677.22975458	Eh
Nuclear Repulsion	1175.32903061	Eh
Electronic Energy	-1852.55878519	Eh
One Electron Energy	-3249.44675121	Eh
Two Electron Energy	1396.88796601	Eh
Potential Energy	-1351.00530120	Eh
Kinetic Energy	673.77554662	Eh
Virial Ratio	2.00512664
Dispersion correction	-0.019381861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78779	-2.31023	0.47756
y	-9.12908	10.63437	1.50529
z	0.78549	-1.03733	-0.25184
μ [Debye]			4.06479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22975458	Eh
Final Single Point Energy	-677.24913644
CPCM Dielectric	-0.02258879	Eh
Nuclear Repulsion	1175.32903061	Eh
Dispersion correction	-0.019381861	Eh

Report data

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