dodine_CONF559_gas

Title:	dodine_CONF559_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401971
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_CONF559_gas
N	-1.554319	2.722670	0.286505
N	-1.696462	4.993224	0.965485
N	0.233031	4.151641	0.032895
C	-1.035977	-1.398015	-1.238496
C	0.007515	-2.136532	-0.409022
C	-2.477927	-1.735988	-0.867939
C	1.432536	-1.899849	-0.892750
C	-2.869625	-1.412474	0.574426
C	2.479003	-2.647026	-0.076220
C	-2.601508	0.027195	1.004101
C	3.901895	-2.438917	-0.578409
C	-3.334466	1.076064	0.179020
C	4.946403	-3.194729	0.233107
C	-2.948131	2.496514	0.566569
C	6.364246	-2.987262	-0.279767
C	-1.067200	3.885244	0.432222
H	-0.884907	-1.642089	-2.294994
H	-0.871020	-0.318536	-1.156371
H	-0.206929	-3.211290	-0.430174
H	-0.068088	-1.836016	0.641004
H	-2.650928	-2.802419	-1.044719
H	-3.149027	-1.213225	-1.554973
H	1.650387	-0.826560	-0.870212
H	1.512058	-2.199596	-1.943553
H	-3.932553	-1.640013	0.705139
H	-2.340635	-2.085819	1.255176
H	2.413621	-2.334626	0.971734
H	2.246145	-3.717534	-0.084076
H	-2.890482	0.139687	2.054543
H	-1.530522	0.240248	0.967434
H	4.139578	-1.369441	-0.568016
H	3.965528	-2.748867	-1.627336
H	-4.415969	0.950261	0.295122
H	-3.117687	0.947372	-0.884539
H	4.707150	-4.262428	0.224686
H	4.886475	-2.882654	1.280203
H	-3.599538	3.196078	0.017667
H	-3.177466	2.640455	1.634159
H	6.645465	-1.933183	-0.250775
H	7.092117	-3.537468	0.317022
H	6.464974	-3.323514	-1.313037
H	-1.428162	5.878585	0.569867
H	-2.688284	4.912633	1.107084
H	0.774456	4.687530	0.693575
H	0.708252	3.308210	-0.245865

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	1.439547
N1	C16	1.268896
N2	H42	1.006162
N2	H43	1.005115
N2	C16	1.381289
N3	H45	1.007431
N3	H44	1.008373
N3	C16	1.386012
C4	H18	1.095094
C4	C6	1.526682
C4	H17	1.094798
C4	C5	1.523913
C5	C7	1.523383
C5	H20	1.094797
C5	H19	1.096147
C6	C8	1.529217
C6	H22	1.093468
C6	H21	1.094740
C7	H24	1.095609
C7	H23	1.095407
C7	C9	1.523183
C8	C10	1.526157
C8	H25	1.094841
C8	H26	1.093912
C9	H27	1.095480
C9	H28	1.095569
C9	C11	1.523196
C10	H30	1.092587
C10	H29	1.095257
C10	C12	1.522535
C11	H32	1.095612
C11	C13	1.523419
C11	H31	1.095619
C12	H34	1.093029
C12	C14	1.522211
C12	H33	1.094968
C13	H36	1.094254
C13	H35	1.094209
C13	C15	1.521960
C14	H38	1.101391
C14	H37	1.102277
C15	H41	1.091265
C15	H40	1.090266
C15	H39	1.091333

Total SCF energy

	Value	Units
Total Energy	-677.20524550	Eh
Nuclear Repulsion	1100.99713310	Eh
Electronic Energy	-1778.20237860	Eh
One Electron Energy	-3100.21152837	Eh
Two Electron Energy	1322.00914977	Eh
Potential Energy	-1351.03261321	Eh
Kinetic Energy	673.82736771	Eh
Virial Ratio	2.00501297
Dispersion correction	-0.016387472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40491	-9.43548	-0.03057
y	-15.93866	16.99017	1.05151
z	-1.45602	1.74038	0.28436
μ [Debye]			2.76983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2052455	Eh
Final Single Point Energy	-677.22163297
Nuclear Repulsion	1100.9971331	Eh
Dispersion correction	-0.016387472	Eh

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