dodine_CONF300_gas

Title:	dodine_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402006
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_CONF300_gas
N	-1.019080	2.342572	-1.002709
N	0.447476	2.285081	0.883960
N	1.250421	2.149826	-1.263333
C	-1.399358	-1.907165	-0.841766
C	-0.621512	-2.750795	0.164368
C	-2.883377	-1.761215	-0.510476
C	0.887931	-2.753413	-0.072687
C	-3.182251	-1.019293	0.794768
C	1.582540	-1.496638	0.440899
C	-2.537559	0.361366	0.897864
C	3.069302	-1.454796	0.109826
C	-3.078603	1.371154	-0.109043
C	3.807119	-0.289164	0.757321
C	-2.211245	2.620378	-0.254154
C	5.275251	-0.218970	0.364147
C	0.126738	2.269000	-0.462925
H	-1.305345	-2.370780	-1.828604
H	-0.948138	-0.915591	-0.943775
H	-1.002887	-3.775661	0.125761
H	-0.813176	-2.401319	1.184010
H	-3.341476	-2.754277	-0.460321
H	-3.378370	-1.252875	-1.341888
H	1.090473	-2.879861	-1.142127
H	1.334624	-3.622276	0.420033
H	-4.267309	-0.924556	0.903446
H	-2.855769	-1.626292	1.643555
H	1.093542	-0.603214	0.039386
H	1.449753	-1.437897	1.526490
H	-2.693617	0.751119	1.909324
H	-1.454618	0.261142	0.784743
H	3.199007	-1.412532	-0.977479
H	3.540797	-2.391440	0.427133
H	-4.091996	1.663773	0.183181
H	-3.161897	0.920573	-1.100787
H	3.719802	-0.367907	1.844835
H	3.314158	0.653522	0.495800
H	-2.782208	3.372958	-0.805493
H	-2.043705	3.060438	0.744762
H	5.391921	-0.098403	-0.714038
H	5.781424	0.618136	0.845434
H	5.803550	-1.130076	0.649169
H	1.298014	2.770750	1.115975
H	-0.306628	2.504264	1.511559
H	1.936769	1.483539	-0.943866
H	1.004334	2.014245	-2.230437

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	1.434841
N1	C16	1.268731
N2	H43	1.005283
N2	H42	1.006539
N2	C16	1.384641
N3	H44	1.008499
N3	C16	1.384745
N3	H45	1.007090
C4	H18	1.094177
C4	C6	1.527536
C4	H17	1.094361
C4	C5	1.526126
C5	H19	1.094206
C5	H20	1.094778
C5	C7	1.527946
C6	H22	1.093011
C6	H21	1.094780
C6	C8	1.530828
C7	H24	1.094180
C7	H23	1.095771
C7	C9	1.525036
C8	H26	1.093379
C8	H25	1.094594
C8	C10	1.527245
C9	H28	1.095258
C9	H27	1.094778
C9	C11	1.523752
C10	H29	1.095131
C10	H30	1.093436
C10	C12	1.525209
C11	C13	1.523917
C11	H31	1.095829
C11	H32	1.095579
C12	H33	1.094526
C12	H34	1.092482
C12	C14	1.527720
C13	C15	1.521488
C13	H36	1.095473
C13	H35	1.093852
C14	H37	1.093778
C14	H38	1.104335
C15	H40	1.090227
C15	H39	1.091160
C15	H41	1.091078

Total SCF energy

	Value	Units
Total Energy	-677.20080776	Eh
Nuclear Repulsion	1198.93956256	Eh
Electronic Energy	-1876.14037032	Eh
One Electron Energy	-3295.59241842	Eh
Two Electron Energy	1419.45204810	Eh
Potential Energy	-1351.02196916	Eh
Kinetic Energy	673.82116140	Eh
Virial Ratio	2.00501564
Dispersion correction	-0.021324240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04593	-4.52822	0.51772
y	-9.30523	9.27442	-0.03081
z	3.63239	-2.94158	0.69081
μ [Debye]			2.19567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20080776	Eh
Final Single Point Energy	-677.222132
Nuclear Repulsion	1198.93956256	Eh
Dispersion correction	-0.021324240	Eh

Report data

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