dodine_CONF37_gas

Title:	dodine_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401996
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_CONF37_gas
N	-1.082193	2.385507	0.395643
N	1.036703	2.600232	-0.676246
N	0.873688	2.017454	1.541831
C	-1.686352	-2.782105	0.894427
C	-0.189322	-2.495998	1.003746
C	-2.430434	-1.964670	-0.161452
C	0.595693	-2.821944	-0.262734
C	-2.334157	-0.458953	0.050439
C	2.090591	-2.527970	-0.157303
C	-3.117779	0.335913	-0.987687
C	2.431590	-1.042194	-0.172380
C	-3.180418	1.843953	-0.754551
C	3.926134	-0.773246	-0.045071
C	-1.840565	2.573683	-0.809156
C	4.271312	0.707461	-0.107062
C	0.185551	2.348102	0.381588
H	-2.149611	-2.600122	1.869159
H	-1.830814	-3.847607	0.688349
H	0.219368	-3.088782	1.828538
H	-0.033295	-1.451818	1.287980
H	-3.483315	-2.264920	-0.154785
H	-2.061794	-2.217802	-1.160967
H	0.187217	-2.267822	-1.114156
H	0.451123	-3.880840	-0.499710
H	-2.695559	-0.206444	1.052776
H	-1.288769	-0.149343	0.032357
H	2.487862	-2.985325	0.755708
H	2.612338	-3.015231	-0.986930
H	-2.695028	0.145127	-1.981322
H	-4.143184	-0.047167	-1.028227
H	1.904856	-0.517028	0.629881
H	2.063497	-0.606358	-1.109442
H	-3.646137	2.054530	0.212000
H	-3.835726	2.278767	-1.515235
H	4.464017	-1.306873	-0.834520
H	4.287986	-1.190060	0.899342
H	-1.320570	2.248592	-1.728302
H	-2.041553	3.643359	-0.946407
H	3.983857	1.140258	-1.068674
H	3.756976	1.261857	0.680472
H	5.340472	0.882152	0.013775
H	1.866552	2.030018	-0.707532
H	0.601708	2.706854	-1.576131
H	1.666094	2.608516	1.740992
H	0.247527	1.949644	2.328307

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	1.435994
N1	C16	1.268374
N2	H42	1.007359
N2	H43	1.005178
N2	C16	1.380957
N3	H44	1.008428
N3	H45	1.007581
N3	C16	1.388893
C4	H18	1.094820
C4	C5	1.528040
C4	H17	1.094454
C4	C6	1.528639
C5	H20	1.093364
C5	H19	1.094853
C5	C7	1.525274
C6	C8	1.523598
C6	H21	1.094876
C6	H22	1.094989
C7	H23	1.094908
C7	H24	1.094678
C7	C9	1.527173
C8	H26	1.090423
C8	H25	1.095012
C8	C10	1.524330
C9	C11	1.524480
C9	H27	1.095713
C9	H28	1.094497
C10	H30	1.095376
C10	H29	1.096553
C10	C12	1.527240
C11	H31	1.094016
C11	C13	1.523877
C11	H32	1.097055
C12	C14	1.526661
C12	H33	1.093370
C12	H34	1.094135
C13	H36	1.093886
C13	H35	1.094215
C13	C15	1.521671
C14	H38	1.097014
C14	H37	1.104947
C15	H41	1.090056
C15	H39	1.092996
C15	H40	1.091836

Total SCF energy

	Value	Units
Total Energy	-677.20202040	Eh
Nuclear Repulsion	1198.98137853	Eh
Electronic Energy	-1876.18339893	Eh
One Electron Energy	-3295.89510520	Eh
Two Electron Energy	1419.71170627	Eh
Potential Energy	-1351.02456147	Eh
Kinetic Energy	673.82254108	Eh
Virial Ratio	2.00501538
Dispersion correction	-0.020977088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47258	-3.67847	0.79410
y	-8.66338	8.79964	0.13626
z	-2.44320	2.18646	-0.25674
μ [Debye]			2.14941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2020204	Eh
Final Single Point Energy	-677.22299748
Nuclear Repulsion	1198.98137853	Eh
Dispersion correction	-0.020977088	Eh

Report data

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