dodine_CONF1446_gas

Title:	dodine_CONF1446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402054
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_CONF1446_gas
N	-2.611957	3.578487	0.887575
N	-3.382197	5.216447	-0.653689
N	-4.857705	3.850422	0.463723
C	0.715884	-2.261820	1.020963
C	0.396092	-3.636822	0.439150
C	-0.069428	-1.116671	0.393119
C	0.675025	-3.790706	-1.055669
C	0.190759	0.226606	1.063608
C	2.104740	-3.467328	-1.481078
C	-0.629049	1.364031	0.468192
C	3.160476	-4.331995	-0.800661
C	-0.354073	2.709444	1.124057
C	4.568387	-4.150619	-1.360966
C	-1.230699	3.828997	0.578997
C	5.131407	-2.747872	-1.173252
C	-3.528729	4.190916	0.260124
H	1.788472	-2.057438	0.933304
H	0.510178	-2.284123	2.095736
H	-0.659683	-3.862057	0.619852
H	0.956037	-4.394507	0.994797
H	-1.140349	-1.343838	0.441750
H	0.171039	-1.035150	-0.671999
H	-0.014230	-3.159888	-1.623823
H	0.441146	-4.819306	-1.348010
H	-0.028645	0.146331	2.133854
H	1.258099	0.465442	0.994349
H	2.184206	-3.598619	-2.565370
H	2.310982	-2.408844	-1.297109
H	-0.423808	1.436729	-0.606393
H	-1.694500	1.136726	0.560037
H	2.872907	-5.384034	-0.898677
H	3.177595	-4.125275	0.274532
H	0.697663	2.980819	0.986867
H	-0.519577	2.635004	2.202624
H	4.570544	-4.406180	-2.425153
H	5.235482	-4.870197	-0.878993
H	-0.898396	4.778580	1.020699
H	-1.038932	3.915602	-0.505547
H	6.161420	-2.684787	-1.525167
H	4.557146	-2.000102	-1.720420
H	5.125634	-2.459255	-0.120361
H	-4.049904	5.223090	-1.406862
H	-2.443546	5.401491	-0.962049
H	-5.476751	4.636006	0.588568
H	-4.949358	3.179607	1.209447

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	1.437306
N1	C16	1.268556
N2	H43	1.005183
N2	H42	1.006552
N2	C16	1.381390
N3	H45	1.007223
N3	H44	1.007942
N3	C16	1.386927
C4	H17	1.095400
C4	H18	1.094509
C4	C5	1.526894
C4	C6	1.523899
C5	H20	1.093786
C5	C7	1.528387
C5	H19	1.094552
C6	C8	1.523695
C6	H22	1.094964
C6	H21	1.095829
C7	C9	1.526313
C7	H24	1.094614
C7	H23	1.093528
C8	H26	1.095926
C8	C10	1.523267
C8	H25	1.095449
C9	H28	1.093969
C9	H27	1.095099
C9	C11	1.524859
C10	H30	1.093293
C10	C12	1.521810
C10	H29	1.096422
C11	H31	1.095029
C11	H32	1.095019
C11	C13	1.526123
C12	H34	1.093727
C12	C14	1.522814
C12	H33	1.094812
C13	H35	1.094445
C13	H36	1.093209
C13	C15	1.523131
C14	H37	1.098742
C14	H38	1.104767
C15	H41	1.091747
C15	H39	1.090298
C15	H40	1.090105

Total SCF energy

	Value	Units
Total Energy	-677.20387125	Eh
Nuclear Repulsion	1081.52347670	Eh
Electronic Energy	-1758.72734796	Eh
One Electron Energy	-3061.15898657	Eh
Two Electron Energy	1302.43163861	Eh
Potential Energy	-1351.03281522	Eh
Kinetic Energy	673.82894397	Eh
Virial Ratio	2.00500858
Dispersion correction	-0.016509231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40391	-17.83791	-0.43400
y	-17.67608	18.36651	0.69043
z	-3.27419	2.72089	-0.55330
μ [Debye]			2.50492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20387125	Eh
Final Single Point Energy	-677.22038048
Nuclear Repulsion	1081.5234767	Eh
Dispersion correction	-0.016509231	Eh

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