dodine_CONF159_gas

Title:	dodine_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402043
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_CONF159_gas
N	-2.547197	3.766824	1.138115
N	-2.880670	6.082877	0.727905
N	-2.411339	5.306584	2.843356
C	-0.688152	-2.604865	-0.037445
C	0.594745	-3.371356	0.272722
C	-0.555637	-1.090036	0.070328
C	1.725775	-3.133934	-0.721421
C	-1.864876	-0.352209	-0.179739
C	2.973444	-3.951812	-0.412595
C	-1.728388	1.161424	-0.077575
C	4.104173	-3.724527	-1.407258
C	-3.031028	1.901012	-0.347256
C	5.360525	-4.525954	-1.090730
C	-2.903284	3.412101	-0.209201
C	6.479751	-4.297915	-2.096261
C	-2.614285	4.976768	1.512415
H	-1.474249	-2.939544	0.646753
H	-1.035504	-2.868944	-1.042494
H	0.370942	-4.442541	0.302470
H	0.936951	-3.110164	1.280354
H	0.195032	-0.728099	-0.638839
H	-0.177263	-0.830538	1.065314
H	1.992895	-2.073031	-0.740600
H	1.374488	-3.373220	-1.731538
H	-2.247334	-0.620960	-1.170968
H	-2.619584	-0.697724	0.535348
H	3.323574	-3.709852	0.596958
H	2.715991	-5.016495	-0.392117
H	-1.364191	1.436578	0.915193
H	-0.966276	1.504175	-0.787185
H	4.353681	-2.658176	-1.436809
H	3.757577	-3.977607	-2.415320
H	-3.803684	1.551793	0.344020
H	-3.386732	1.665955	-1.355857
H	5.111990	-5.591003	-1.054932
H	5.711533	-4.266501	-0.087234
H	-2.146672	3.762786	-0.927560
H	-3.856754	3.866388	-0.527283
H	6.770442	-3.246775	-2.133556
H	7.369450	-4.876128	-1.845734
H	6.172593	-4.586890	-3.102772
H	-3.393639	6.821767	1.179906
H	-3.211136	5.892414	-0.202282
H	-1.824922	6.112431	2.992534
H	-2.098414	4.510081	3.373980

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	1.438015
N1	C16	1.268292
N2	H42	1.006678
N2	H43	1.005352
N2	C16	1.381989
N3	H45	1.006926
N3	C16	1.386135
N3	H44	1.007734
C4	C5	1.526282
C4	C6	1.524428
C4	H17	1.094571
C4	H18	1.095680
C5	H20	1.095741
C5	C7	1.524440
C5	H19	1.094719
C6	H21	1.094267
C6	H22	1.095675
C6	C8	1.523492
C7	H23	1.094183
C7	H24	1.095900
C7	C9	1.523475
C8	C10	1.523204
C8	H26	1.095589
C8	H25	1.095918
C9	H27	1.095597
C9	H28	1.095560
C9	C11	1.523011
C10	H29	1.092674
C10	H30	1.096284
C10	C12	1.522035
C11	C13	1.523449
C11	H32	1.095613
C11	H31	1.095551
C12	C14	1.522750
C12	H34	1.095013
C12	H33	1.093990
C13	H36	1.094316
C13	H35	1.094249
C13	C15	1.521763
C14	H38	1.103022
C14	H37	1.100673
C15	H41	1.091291
C15	H40	1.090256
C15	H39	1.091232

Total SCF energy

	Value	Units
Total Energy	-677.20705361	Eh
Nuclear Repulsion	1039.27512325	Eh
Electronic Energy	-1716.48217686	Eh
One Electron Energy	-2976.69008988	Eh
Two Electron Energy	1260.20791302	Eh
Potential Energy	-1351.03645020	Eh
Kinetic Energy	673.82939659	Eh
Virial Ratio	2.00501263
Dispersion correction	-0.014734704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.34085	-15.50697	-0.16613
y	-21.28378	22.31964	1.03586
z	-7.91287	7.88058	-0.03229
μ [Debye]			2.66784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20705361	Eh
Final Single Point Energy	-677.22178831
Nuclear Repulsion	1039.27512325	Eh
Dispersion correction	-0.014734704	Eh

Report data

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