dodine_CONF49_gas

Title:	dodine_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401980
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_CONF49_gas
N	0.029688	1.701808	0.036495
N	-0.396881	3.875011	0.912717
N	0.540123	2.226822	2.213700
C	-1.743653	-2.368250	0.838446
C	-0.284213	-2.011117	1.114726
C	-2.179128	-2.223832	-0.621611
C	0.719886	-2.899790	0.389763
C	-1.859569	-0.870169	-1.253101
C	2.176888	-2.550221	0.686038
C	-2.492635	0.313634	-0.534251
C	2.616767	-1.159257	0.231948
C	-2.150692	1.669149	-1.146342
C	2.500305	-0.921785	-1.268403
C	-0.647699	1.965875	-1.205539
C	3.012593	0.450177	-1.679897
C	0.039125	2.565355	0.969044
H	-2.381134	-1.744854	1.471372
H	-1.931650	-3.398645	1.157139
H	-0.105096	-2.089528	2.192690
H	-0.113124	-0.961347	0.858964
H	-3.256236	-2.408823	-0.684235
H	-1.711034	-3.008466	-1.222600
H	0.547972	-2.860492	-0.689741
H	0.543254	-3.941905	0.676051
H	-0.774931	-0.737634	-1.285728
H	-2.190873	-0.879416	-2.296805
H	2.352966	-2.645739	1.762512
H	2.823276	-3.295279	0.211200
H	-3.580870	0.192748	-0.529091
H	-2.183073	0.318508	0.512607
H	3.658422	-1.008764	0.533789
H	2.039205	-0.386258	0.746713
H	-2.656805	2.448760	-0.567128
H	-2.555086	1.736831	-2.161604
H	1.455840	-1.014735	-1.576263
H	3.047145	-1.703545	-1.805554
H	-0.189707	1.330375	-1.966995
H	-0.503182	2.991002	-1.581574
H	2.927009	0.604556	-2.756264
H	2.440395	1.233605	-1.181704
H	4.063296	0.578873	-1.412545
H	-0.788675	4.239146	1.764577
H	-0.930074	4.130148	0.100457
H	1.132515	2.922813	2.638519
H	0.967917	1.314766	2.205579

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	C16	1.271004
N1	C14	1.439178
N2	H42	1.005864
N2	H43	1.004568
N2	C16	1.381475
N3	H45	1.007432
N3	C16	1.383753
N3	H44	1.007870
C4	C6	1.530445
C4	H18	1.094816
C4	C5	1.527691
C4	H17	1.093435
C5	H20	1.093939
C5	C7	1.524312
C5	H19	1.095554
C6	C8	1.527515
C6	H21	1.094671
C6	H22	1.093595
C7	C9	1.527361
C7	H24	1.095063
C7	H23	1.093813
C8	C10	1.522796
C8	H25	1.093192
C8	H26	1.095064
C9	H27	1.094954
C9	C11	1.527898
C9	H28	1.094715
C10	H30	1.091679
C10	C12	1.526107
C10	H29	1.094941
C11	C13	1.523486
C11	H31	1.094898
C11	H32	1.093658
C12	H33	1.095186
C12	C14	1.533147
C12	H34	1.094930
C13	C15	1.521199
C13	H35	1.092852
C13	H36	1.094858
C14	H38	1.101441
C14	H37	1.092443
C15	H39	1.090744
C15	H41	1.091795
C15	H40	1.090581

Total SCF energy

	Value	Units
Total Energy	-677.20067088	Eh
Nuclear Repulsion	1234.41031294	Eh
Electronic Energy	-1911.61098382	Eh
One Electron Energy	-3367.13912485	Eh
Two Electron Energy	1455.52814103	Eh
Potential Energy	-1351.02656674	Eh
Kinetic Energy	673.82589585	Eh
Virial Ratio	2.00500838
Dispersion correction	-0.023244669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88659	-2.15056	-0.26397
y	-8.05697	9.09178	1.03480
z	-4.27764	4.71856	0.44092
μ [Debye]			2.93675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20067088	Eh
Final Single Point Energy	-677.22391555
Nuclear Repulsion	1234.41031294	Eh
Dispersion correction	-0.023244669	Eh

Report data

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