dodine_CONF837_gas

Title:	dodine_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401940
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_CONF837_gas
N	-1.330421	2.991568	0.478603
N	-1.823967	5.046679	1.561331
N	0.332245	4.245313	1.460590
C	-1.218477	-2.441673	0.425117
C	0.019341	-2.392465	-0.462240
C	-2.533542	-2.229236	-0.320386
C	1.299458	-2.736571	0.288561
C	-2.664743	-0.895033	-1.051004
C	2.541497	-2.725271	-0.593522
C	-2.547785	0.326121	-0.147207
C	3.814152	-3.078851	0.167712
C	-2.822409	1.630725	-0.881877
C	5.053329	-3.222843	-0.711147
C	-2.683665	2.858736	0.006878
C	5.458966	-1.941113	-1.426978
C	-0.994722	4.031836	1.122999
H	-1.117713	-1.704275	1.227523
H	-1.257672	-3.415324	0.923949
H	0.121724	-1.397469	-0.906700
H	-0.107709	-3.086138	-1.301143
H	-3.359851	-2.323437	0.391318
H	-2.665688	-3.042303	-1.041507
H	1.193850	-3.724393	0.750264
H	1.434384	-2.032196	1.116664
H	-1.918003	-0.827615	-1.848587
H	-3.635309	-0.874530	-1.557294
H	2.405033	-3.433575	-1.418627
H	2.641759	-1.739255	-1.057221
H	-3.250643	0.226520	0.688672
H	-1.551662	0.381712	0.297881
H	3.653736	-4.017780	0.706930
H	3.999396	-2.320554	0.936514
H	-3.832532	1.610776	-1.303707
H	-2.134117	1.730353	-1.726339
H	4.881005	-4.013087	-1.448408
H	5.887243	-3.566430	-0.093281
H	-3.010722	3.739975	-0.569196
H	-3.395429	2.760204	0.841333
H	5.623940	-1.128536	-0.716850
H	6.383032	-2.077729	-1.989195
H	4.697139	-1.609856	-2.132959
H	-1.416615	5.966699	1.572977
H	-2.760254	5.038687	1.195860
H	0.480344	4.562619	2.405703
H	0.899484	3.443130	1.239336

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	1.268896
N1	C14	1.439249
N2	C16	1.381915
N2	H42	1.006235
N2	H43	1.005120
N3	C16	1.385778
N3	H45	1.007080
N3	H44	1.007896
C4	H18	1.094699
C4	H17	1.094424
C4	C6	1.526532
C4	C5	1.523817
C5	C7	1.523421
C5	H20	1.095939
C5	H19	1.094552
C6	C8	1.526799
C6	H22	1.094786
C6	H21	1.094615
C7	H23	1.095498
C7	C9	1.523437
C7	H24	1.095492
C8	C10	1.523727
C8	H25	1.094671
C8	H26	1.094874
C9	H27	1.095954
C9	C11	1.524515
C9	H28	1.094211
C10	H30	1.092454
C10	H29	1.096642
C10	C12	1.522219
C11	H32	1.095621
C11	H31	1.094567
C11	C13	1.526003
C12	C14	1.522218
C12	H34	1.093978
C12	H33	1.094846
C13	H35	1.094411
C13	H36	1.093263
C13	C15	1.523085
C14	H37	1.102456
C14	H38	1.101196
C15	H39	1.091687
C15	H41	1.090193
C15	H40	1.090252

Total SCF energy

	Value	Units
Total Energy	-677.20503407	Eh
Nuclear Repulsion	1089.23173457	Eh
Electronic Energy	-1766.43676864	Eh
One Electron Energy	-3076.65210216	Eh
Two Electron Energy	1310.21533352	Eh
Potential Energy	-1351.03541444	Eh
Kinetic Energy	673.83038037	Eh
Virial Ratio	2.00500816
Dispersion correction	-0.015799130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06976	-8.20333	-0.13358
y	-15.89686	16.81511	0.91825
z	-4.63563	5.12444	0.48881
μ [Debye]			2.66583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20503407	Eh
Final Single Point Energy	-677.2208332
Nuclear Repulsion	1089.23173457	Eh
Dispersion correction	-0.015799130	Eh

Report data

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