dodine_CONF343_octanol

Title:	dodine_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401822
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_CONF343_octanol
N	-0.739235	3.084437	0.561871
N	0.819981	2.163327	-0.974038
N	1.520692	3.412009	0.826913
C	-1.506222	-2.276430	-1.010564
C	-0.400740	-3.326867	-0.922578
C	-2.268630	-2.076211	0.293897
C	0.685514	-3.047929	0.114558
C	-3.469459	-1.137857	0.184542
C	1.427309	-1.731359	-0.087182
C	-3.155591	0.259751	-0.346798
C	2.594549	-1.566258	0.879347
C	-2.063791	0.991787	0.421731
C	3.319848	-0.227496	0.779571
C	-1.833821	2.412222	-0.095012
C	3.987754	0.020638	-0.565573
C	0.450734	2.880690	0.138681
H	-2.210016	-2.576484	-1.794342
H	-1.080553	-1.325175	-1.344945
H	0.068735	-3.428028	-1.906669
H	-0.852251	-4.300512	-0.705278
H	-1.588702	-1.707071	1.067366
H	-2.620692	-3.049208	0.653181
H	1.408866	-3.869635	0.082650
H	0.258778	-3.072421	1.122389
H	-4.225331	-1.595970	-0.461735
H	-3.932935	-1.048502	1.172246
H	1.784523	-1.678100	-1.121108
H	0.738377	-0.888559	0.039160
H	-2.869867	0.198247	-1.402093
H	-4.074614	0.854691	-0.325220
H	3.313116	-2.378255	0.719564
H	2.224906	-1.690047	1.902686
H	-1.127483	0.429465	0.353901
H	-2.314860	1.033422	1.486688
H	4.079719	-0.181352	1.564815
H	2.620077	0.585607	0.996519
H	-1.731456	2.379515	-1.190865
H	-2.743984	2.992788	0.083473
H	3.268499	0.054350	-1.386065
H	4.526638	0.969781	-0.569068
H	4.709826	-0.764483	-0.801088
H	1.764976	1.813760	-0.998691
H	0.155916	1.502010	-1.340426
H	2.326675	3.662391	0.274151
H	1.261645	4.137660	1.476707

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	1.442736
N1	C16	1.279308
N2	H43	1.006262
N2	C16	1.374444
N2	H42	1.007879
N3	C16	1.378685
N3	H44	1.008883
N3	H45	1.007922
C4	H18	1.094482
C4	H17	1.095293
C4	C5	1.527498
C4	C6	1.524130
C5	H20	1.095019
C5	H19	1.095023
C5	C7	1.527549
C6	H22	1.095334
C6	H21	1.093993
C6	C8	1.527893
C7	H24	1.094727
C7	C9	1.524571
C7	H23	1.095197
C8	H26	1.094693
C8	H25	1.094936
C8	C10	1.527790
C9	H27	1.095190
C9	H28	1.095856
C9	C11	1.524430
C10	H29	1.095020
C10	H30	1.094999
C10	C12	1.522676
C11	C13	1.525876
C11	H31	1.095996
C11	H32	1.095072
C12	H33	1.094294
C12	H34	1.094944
C12	C14	1.528903
C13	H35	1.093682
C13	H36	1.094478
C13	C15	1.522196
C14	H38	1.094217
C14	H37	1.101110
C15	H39	1.091637
C15	H40	1.091458
C15	H41	1.092369

Solvation input


CPCM Dielectric	-0.02380830Eh
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	-677.22805978	Eh
Nuclear Repulsion	1197.96634892	Eh
Electronic Energy	-1875.19440870	Eh
One Electron Energy	-3293.34192902	Eh
Two Electron Energy	1418.14752032	Eh
Potential Energy	-1351.00033501	Eh
Kinetic Energy	673.77227523	Eh
Virial Ratio	2.00512901
Dispersion correction	-0.021410708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09938	-1.97357	1.12581
y	-12.36214	11.76426	-0.59787
z	-2.30634	1.41425	-0.89209
μ [Debye]			3.95469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22805978	Eh
Final Single Point Energy	-677.24947049
CPCM Dielectric	-0.0238083	Eh
Nuclear Repulsion	1197.96634892	Eh
Dispersion correction	-0.021410708	Eh

Report data

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