dodine_CONF643_gas

Title:	dodine_CONF643_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401964
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_CONF643_gas
N	-1.617874	2.708385	1.008469
N	-0.126057	4.318945	0.320971
N	-2.166233	5.020387	1.119711
C	-0.675084	-1.238950	-0.767094
C	0.436413	-2.193342	-0.349587
C	-2.060779	-1.738348	-0.375117
C	1.826137	-1.718886	-0.754036
C	-3.208089	-0.867571	-0.885110
C	2.935277	-2.672041	-0.326864
C	-3.134775	0.599882	-0.471171
C	4.322513	-2.203212	-0.750009
C	-3.147726	0.828009	1.034014
C	5.463399	-3.091449	-0.261108
C	-2.935330	2.290273	1.402799
C	5.433009	-4.506264	-0.824448
C	-1.353725	3.938152	0.840127
H	-0.636767	-1.089142	-1.852386
H	-0.492110	-0.256427	-0.319934
H	0.250993	-3.181538	-0.785107
H	0.403357	-2.334121	0.736405
H	-2.114662	-1.830487	0.714194
H	-2.198081	-2.753737	-0.760870
H	2.011528	-0.728315	-0.324605
H	1.861364	-1.585663	-1.840910
H	-3.232113	-0.922254	-1.978218
H	-4.156027	-1.295601	-0.543118
H	2.910461	-2.792214	0.762157
H	2.731316	-3.663420	-0.743191
H	-2.237786	1.062040	-0.890065
H	-3.980577	1.133983	-0.917676
H	4.481205	-1.186241	-0.377370
H	4.363250	-2.131385	-1.842653
H	-2.358720	0.245032	1.515886
H	-4.096189	0.480111	1.455905
H	5.445910	-3.132961	0.832357
H	6.414484	-2.622620	-0.527319
H	-3.740970	2.882502	0.932984
H	-3.069103	2.403792	2.486859
H	5.428753	-4.495610	-1.916190
H	6.305463	-5.077253	-0.505571
H	4.550467	-5.057344	-0.498811
H	0.314870	5.086606	0.803888
H	0.491217	3.528371	0.227162
H	-2.083544	5.796797	0.484728
H	-3.121043	4.805818	1.349430

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	1.437360
N1	C16	1.269031
N2	H43	1.007390
N2	H42	1.008429
N2	C16	1.386252
N3	H45	1.005223
N3	H44	1.006406
N3	C16	1.381872
C4	H18	1.094889
C4	H17	1.096252
C4	C6	1.524203
C4	C5	1.523352
C5	H20	1.095577
C5	C7	1.523161
C5	H19	1.095714
C6	H21	1.094528
C6	H22	1.094839
C6	C8	1.527961
C7	H24	1.095575
C7	H23	1.095450
C7	C9	1.523539
C8	H26	1.094877
C8	H25	1.094739
C8	C10	1.526479
C9	H27	1.095912
C9	H28	1.094422
C9	C11	1.524230
C10	C12	1.522429
C10	H29	1.092544
C10	H30	1.095450
C11	H31	1.094657
C11	H32	1.095760
C11	C13	1.526306
C12	C14	1.522935
C12	H33	1.092975
C12	H34	1.094809
C13	H35	1.094392
C13	H36	1.093266
C13	C15	1.523147
C14	H38	1.098166
C14	H37	1.104770
C15	H40	1.090361
C15	H39	1.091802
C15	H41	1.090233

Total SCF energy

	Value	Units
Total Energy	-677.20483640	Eh
Nuclear Repulsion	1091.93642177	Eh
Electronic Energy	-1769.14125817	Eh
One Electron Energy	-3082.08063893	Eh
Two Electron Energy	1312.93938076	Eh
Potential Energy	-1351.03136937	Eh
Kinetic Energy	673.82653297	Eh
Virial Ratio	2.00501361
Dispersion correction	-0.016217088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46604	-9.63357	-0.16752
y	-17.35263	18.40465	1.05202
z	-4.04973	4.14526	0.09553
μ [Debye]			2.71857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2048364	Eh
Final Single Point Energy	-677.22105349
Nuclear Repulsion	1091.93642177	Eh
Dispersion correction	-0.016217088	Eh

Report data

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