dodine_CONF178_gas

Title:	dodine_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402036
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_CONF178_gas
N	-2.922928	3.942008	1.241188
N	-4.100463	5.983713	0.946942
N	-2.740451	5.649504	2.772916
C	0.336484	-1.730543	-0.368844
C	1.813108	-2.044512	-0.570616
C	0.028577	-0.238925	-0.353233
C	2.111477	-3.537991	-0.582815
C	-1.451018	0.064973	-0.157352
C	3.587912	-3.859136	-0.775593
C	-1.764678	1.554977	-0.131320
C	3.873675	-5.356271	-0.776798
C	-3.247877	1.844559	0.050572
C	5.353858	-5.715300	-0.873089
C	-3.568779	3.331923	0.110576
C	6.011802	-5.289983	-2.179137
C	-3.250607	5.113150	1.600946
H	-0.004505	-2.179905	0.570108
H	-0.247696	-2.213090	-1.160022
H	2.398432	-1.563539	0.220519
H	2.155623	-1.597407	-1.510103
H	0.372155	0.213086	-1.290045
H	0.606695	0.244316	0.441642
H	1.529408	-4.017988	-1.376978
H	1.762328	-3.984303	0.354641
H	-2.026828	-0.417801	-0.954878
H	-1.793707	-0.392712	0.777060
H	3.931857	-3.409649	-1.712167
H	4.170227	-3.380446	0.019688
H	-1.207882	2.040049	0.673808
H	-1.417120	2.015472	-1.063336
H	3.332224	-5.828378	-1.604083
H	3.462357	-5.794238	0.138015
H	-3.604911	1.372045	0.970418
H	-3.814423	1.393698	-0.770823
H	5.463221	-6.796562	-0.754833
H	5.889457	-5.266520	-0.030831
H	-3.242469	3.794449	-0.833369
H	-4.665633	3.443721	0.139892
H	6.013702	-4.206860	-2.302544
H	7.049266	-5.621762	-2.225477
H	5.492168	-5.716900	-3.038815
H	-4.649059	6.584788	1.538805
H	-4.628831	5.595748	0.185076
H	-2.418029	6.601494	2.693537
H	-2.038871	5.047364	3.171548

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	1.437919
N1	C16	1.268216
N2	H42	1.006256
N2	H43	1.005052
N2	C16	1.381252
N3	H44	1.008237
N3	C16	1.386163
N3	H45	1.006824
C4	C6	1.523146
C4	C5	1.523058
C4	H18	1.095482
C4	H17	1.095368
C5	H19	1.095369
C5	H20	1.095379
C5	C7	1.523041
C6	H22	1.095248
C6	H21	1.095434
C6	C8	1.523130
C7	H24	1.095410
C7	C9	1.523206
C7	H23	1.095398
C8	C10	1.522883
C8	H25	1.095753
C8	H26	1.095462
C9	H27	1.094307
C9	H28	1.095768
C9	C11	1.524164
C10	H29	1.092496
C10	C12	1.522111
C10	H30	1.096132
C11	C13	1.526144
C11	H32	1.094477
C11	H31	1.095653
C12	C14	1.522771
C12	H33	1.094011
C12	H34	1.094961
C13	H36	1.094380
C13	H35	1.093194
C13	C15	1.523006
C14	H37	1.100655
C14	H38	1.102927
C15	H39	1.090132
C15	H40	1.090209
C15	H41	1.091478

Total SCF energy

	Value	Units
Total Energy	-677.20697474	Eh
Nuclear Repulsion	1027.75080827	Eh
Electronic Energy	-1704.95778300	Eh
One Electron Energy	-2953.64534392	Eh
Two Electron Energy	1248.68756092	Eh
Potential Energy	-1351.04634372	Eh
Kinetic Energy	673.83936898	Eh
Virial Ratio	2.00499764
Dispersion correction	-0.014651523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.78663	-17.27038	-0.48375
y	-22.87634	23.80714	0.93079
z	-8.23219	8.22754	-0.00465
μ [Debye]			2.66635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20697474	Eh
Final Single Point Energy	-677.22162626
Nuclear Repulsion	1027.75080827	Eh
Dispersion correction	-0.014651523	Eh

Report data

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