dodine_CONF1012_gas

Title:	dodine_CONF1012_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402085
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_CONF1012_gas
N	-1.473151	3.246582	0.145876
N	-0.145707	4.682837	1.495990
N	-2.337027	5.194782	1.012668
C	-1.195553	-2.643559	0.698553
C	-0.378221	-3.893373	0.381239
C	-1.912995	-2.049616	-0.507357
C	0.757854	-3.691761	-0.619135
C	-2.814522	-0.865782	-0.164762
C	1.782350	-2.648435	-0.188503
C	-2.103770	0.344741	0.436487
C	3.010618	-2.607960	-1.087499
C	-1.019800	0.933448	-0.455562
C	4.035979	-1.564995	-0.660582
C	-0.451239	2.237566	0.089071
C	5.273989	-1.554056	-1.545159
C	-1.298653	4.292331	0.842876
H	-0.549156	-1.890037	1.157965
H	-1.938517	-2.895594	1.462312
H	-1.048865	-4.672408	0.004985
H	0.042764	-4.284774	1.312866
H	-2.519507	-2.830342	-0.978499
H	-1.184762	-1.747690	-1.266020
H	0.355851	-3.423401	-1.600958
H	1.265482	-4.650943	-0.762893
H	-3.339515	-0.548774	-1.071224
H	-3.591646	-1.200923	0.529750
H	1.318937	-1.656230	-0.170280
H	2.096156	-2.851262	0.841959
H	-2.843406	1.123106	0.637163
H	-1.671755	0.084985	1.409051
H	2.702042	-2.412702	-2.120373
H	3.483232	-3.596292	-1.098607
H	-1.426120	1.120360	-1.454305
H	-0.197134	0.222096	-0.581172
H	4.330091	-1.751072	0.376930
H	3.570228	-0.574806	-0.667326
H	0.000354	2.026719	1.074949
H	0.376844	2.553272	-0.560788
H	5.781267	-2.520061	-1.525793
H	5.016952	-1.341347	-2.584101
H	5.992445	-0.799692	-1.223522
H	-0.283413	5.168127	2.366828
H	0.586741	3.995998	1.545647
H	-2.076477	6.162552	0.901851
H	-3.127100	4.950511	0.437319

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	1.437235
N1	C16	1.268798
N2	H42	1.006394
N2	H43	1.005333
N2	C16	1.381426
N3	H45	1.007427
N3	H44	1.008338
N3	C16	1.386170
C4	H17	1.093930
C4	C5	1.526681
C4	H18	1.094918
C4	C6	1.523716
C5	H19	1.094635
C5	C7	1.527109
C5	H20	1.094693
C6	H21	1.095155
C6	H22	1.094099
C6	C8	1.526953
C7	H24	1.094707
C7	C9	1.524324
C7	H23	1.094349
C8	H25	1.094434
C8	H26	1.094800
C8	C10	1.527100
C9	H27	1.095242
C9	H28	1.096114
C9	C11	1.522654
C10	H30	1.095441
C10	C12	1.522274
C10	H29	1.092330
C11	H32	1.095576
C11	H31	1.095524
C11	C13	1.523614
C12	H33	1.094312
C12	C14	1.523355
C12	H34	1.094796
C13	H36	1.094278
C13	C15	1.521599
C13	H35	1.094330
C14	H38	1.098958
C14	H37	1.104694
C15	H40	1.091198
C15	H41	1.090273
C15	H39	1.091271

Total SCF energy

	Value	Units
Total Energy	-677.20391897	Eh
Nuclear Repulsion	1118.23389623	Eh
Electronic Energy	-1795.43781520	Eh
One Electron Energy	-3134.50085541	Eh
Two Electron Energy	1339.06304021	Eh
Potential Energy	-1351.03592345	Eh
Kinetic Energy	673.83200448	Eh
Virial Ratio	2.00500409
Dispersion correction	-0.017270846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.40378	-9.97636	0.42742
y	-17.13115	17.84085	0.70970
z	-3.38696	3.91555	0.52860
μ [Debye]			2.49793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20391897	Eh
Final Single Point Energy	-677.22118982
Nuclear Repulsion	1118.23389623	Eh
Dispersion correction	-0.017270846	Eh

Report data

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