dodine_CONF234_octanol

Title:	dodine_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401832
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_CONF234_octanol
N	-0.458684	2.075108	0.130254
N	0.105475	4.349535	0.443315
N	1.623280	2.676395	0.899017
C	-1.211881	-2.289984	0.075786
C	-0.230915	-3.208120	-0.642305
C	-2.443699	-1.970824	-0.764308
C	0.943925	-3.668633	0.217985
C	-3.454583	-1.056838	-0.072506
C	1.809344	-2.556800	0.807923
C	-2.919441	0.317397	0.326253
C	2.406208	-1.606047	-0.223496
C	-2.502894	1.193018	-0.850313
C	3.451516	-0.670090	0.372246
C	-1.739223	2.440346	-0.426077
C	4.004895	0.327328	-0.633719
C	0.355600	3.001418	0.465427
H	-0.702717	-1.361778	0.351121
H	-1.526518	-2.754371	1.018035
H	0.138936	-2.704804	-1.541728
H	-0.764745	-4.095052	-0.999545
H	-2.946163	-2.907067	-1.028865
H	-2.128023	-1.529539	-1.715181
H	1.580215	-4.327413	-0.382111
H	0.561225	-4.287334	1.036274
H	-4.322599	-0.928706	-0.728010
H	-3.829230	-1.562482	0.823576
H	1.234280	-1.978835	1.538747
H	2.622546	-3.021837	1.375190
H	-3.691243	0.842819	0.898626
H	-2.073570	0.202840	1.008535
H	1.611539	-1.008492	-0.683107
H	2.861699	-2.183116	-1.036467
H	-3.391984	1.490290	-1.415692
H	-1.871101	0.632837	-1.545795
H	4.272006	-1.263193	0.788359
H	3.014277	-0.132359	1.220106
H	-1.636124	3.095332	-1.304899
H	-2.356512	3.004257	0.290511
H	4.748469	0.984771	-0.179937
H	4.486785	-0.181854	-1.470982
H	3.215904	0.959849	-1.044645
H	0.901880	4.963906	0.378817
H	-0.674571	4.661285	-0.111734
H	2.031651	3.292231	1.585808
H	1.721416	1.705726	1.152004

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	1.443150
N1	C16	1.278065
N2	C16	1.371303
N2	H42	1.007905
N2	H43	1.006846
N3	C16	1.378642
N3	H44	1.008813
N3	H45	1.007885
C4	C5	1.523457
C4	H18	1.096579
C4	H17	1.093903
C4	C6	1.524794
C5	H20	1.095100
C5	C7	1.527226
C5	H19	1.095024
C6	H22	1.094780
C6	H21	1.094994
C6	C8	1.528348
C7	C9	1.527465
C7	H24	1.094919
C7	H23	1.094975
C8	H26	1.094988
C8	H25	1.095242
C8	C10	1.527713
C9	H28	1.095148
C9	H27	1.094918
C9	C11	1.524468
C10	H30	1.092762
C10	H29	1.095152
C10	C12	1.524641
C11	C13	1.524334
C11	H31	1.095360
C11	H32	1.096085
C12	H34	1.093920
C12	H33	1.094763
C12	C14	1.522825
C13	C15	1.520867
C13	H36	1.095080
C13	H35	1.094589
C14	H37	1.100892
C14	H38	1.101154
C15	H39	1.091353
C15	H40	1.092014
C15	H41	1.091536

Solvation input


CPCM Dielectric	-0.02239631Eh
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	-677.23040787	Eh
Nuclear Repulsion	1173.16781608	Eh
Electronic Energy	-1850.39822395	Eh
One Electron Energy	-3245.29462606	Eh
Two Electron Energy	1394.89640211	Eh
Potential Energy	-1351.00845816	Eh
Kinetic Energy	673.77805029	Eh
Virial Ratio	2.00512388
Dispersion correction	-0.019121377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60313	-2.10897	0.49416
y	-9.69014	11.22446	1.53432
z	-1.93276	2.22887	0.29611
μ [Debye]			4.16577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23040787	Eh
Final Single Point Energy	-677.24952924
CPCM Dielectric	-0.02239631	Eh
Nuclear Repulsion	1173.16781608	Eh
Dispersion correction	-0.019121377	Eh

Report data

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