dodine_CONF375_gas

Title:	dodine_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401995
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_CONF375_gas
N	-2.516426	3.242497	1.307947
N	-2.048276	5.532243	0.873502
N	-1.059407	4.430912	2.635092
C	-0.293487	-1.572952	-0.061064
C	0.856127	-2.496488	-0.444000
C	-1.325837	-1.428044	-1.172842
C	1.902948	-2.640587	0.654417
C	-2.557465	-0.613330	-0.792135
C	3.020461	-3.628348	0.331859
C	-2.278914	0.852029	-0.478665
C	3.882635	-3.229372	-0.859724
C	-3.552717	1.636179	-0.198082
C	5.050695	-4.177715	-1.099122
C	-3.303047	3.105034	0.112645
C	5.901296	-3.779092	-2.296362
C	-1.930394	4.338797	1.560921
H	0.108285	-0.591780	0.209516
H	-0.783948	-1.955728	0.840939
H	1.322477	-2.120903	-1.359980
H	0.457367	-3.486266	-0.694602
H	-1.647196	-2.426751	-1.485432
H	-0.850186	-0.979361	-2.051815
H	1.406035	-2.956591	1.577067
H	2.338688	-1.658973	0.870710
H	-3.281540	-0.668793	-1.611464
H	-3.046742	-1.080232	0.069671
H	3.661998	-3.737776	1.211954
H	2.588228	-4.618721	0.151924
H	-1.615005	0.943584	0.383711
H	-1.749359	1.307847	-1.323912
H	4.265769	-2.214228	-0.705010
H	3.271657	-3.184194	-1.766447
H	-4.080867	1.184695	0.646672
H	-4.225481	1.567336	-1.059288
H	4.668333	-5.192853	-1.243157
H	5.675530	-4.217417	-0.201674
H	-2.825825	3.562557	-0.772193
H	-4.274799	3.605899	0.223837
H	6.732305	-4.468408	-2.447310
H	5.311339	-3.768913	-3.214362
H	6.321645	-2.780310	-2.167789
H	-1.212474	6.091448	0.831346
H	-2.532229	5.486948	-0.006467
H	-1.176600	5.257345	3.199949
H	-1.072782	3.590440	3.189850

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	1.437503
N1	C16	1.268583
N2	H43	1.005290
N2	H42	1.006505
N2	C16	1.382300
N3	H45	1.007139
N3	H44	1.007864
N3	C16	1.385982
C4	H17	1.094227
C4	C5	1.523539
C4	H18	1.095755
C4	C6	1.524072
C5	H19	1.094333
C5	C7	1.524178
C5	H20	1.096117
C6	H22	1.095515
C6	C8	1.524993
C6	H21	1.094714
C7	H24	1.095545
C7	H23	1.094561
C7	C9	1.525959
C8	H26	1.095490
C8	C10	1.524182
C8	H25	1.094834
C9	C11	1.523941
C9	H27	1.094583
C9	H28	1.095464
C10	H29	1.092177
C10	C12	1.521904
C10	H30	1.096650
C11	H32	1.094295
C11	C13	1.523493
C11	H31	1.096013
C12	C14	1.521979
C12	H33	1.093796
C12	H34	1.095001
C13	H35	1.094281
C13	C15	1.521777
C13	H36	1.094261
C14	H38	1.098877
C14	H37	1.104539
C15	H40	1.091273
C15	H39	1.090192
C15	H41	1.091233

Total SCF energy

	Value	Units
Total Energy	-677.20596479	Eh
Nuclear Repulsion	1063.33677568	Eh
Electronic Energy	-1740.54274047	Eh
One Electron Energy	-3024.80939578	Eh
Two Electron Energy	1284.26665531	Eh
Potential Energy	-1351.04295524	Eh
Kinetic Energy	673.83699045	Eh
Virial Ratio	2.00499969
Dispersion correction	-0.015261187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91945	-12.75936	0.16009
y	-18.41661	19.39966	0.98305
z	-8.34672	8.31459	-0.03213
μ [Debye]			2.53296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20596479	Eh
Final Single Point Energy	-677.22122597
Nuclear Repulsion	1063.33677568	Eh
Dispersion correction	-0.015261187	Eh

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