dodine_CONF549_gas

Title:	dodine_CONF549_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401974
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_CONF549_gas
N	-2.917527	3.334636	1.171367
N	-2.128446	5.569093	1.001881
N	-2.669847	4.654057	3.042264
C	0.463461	-1.143127	-0.553570
C	1.081538	-2.420037	0.000332
C	-0.945683	-0.886518	-0.035958
C	2.488161	-2.688629	-0.518330
C	-1.562663	0.398921	-0.571833
C	3.099670	-3.958088	0.063698
C	-2.977399	0.635022	-0.057460
C	4.542686	-4.215474	-0.359086
C	-3.654110	1.874528	-0.631946
C	4.725521	-4.501028	-1.845351
C	-2.972945	3.186398	-0.258030
C	6.171438	-4.811399	-2.205086
C	-2.587371	4.451879	1.673555
H	0.445856	-1.191580	-1.647847
H	1.103764	-0.290639	-0.302035
H	0.437166	-3.271410	-0.243805
H	1.102903	-2.365981	1.094089
H	-0.929416	-0.848423	1.058656
H	-1.586994	-1.735764	-0.296424
H	3.132228	-1.834794	-0.279642
H	2.460470	-2.748183	-1.610666
H	-0.920191	1.240622	-0.295440
H	-1.569377	0.368773	-1.667707
H	3.057724	-3.898100	1.155896
H	2.480774	-4.819338	-0.211732
H	-3.590244	-0.240431	-0.293662
H	-2.960501	0.716471	1.031573
H	4.932840	-5.064549	0.211195
H	5.161250	-3.356299	-0.076422
H	-4.688594	1.912616	-0.281399
H	-3.697525	1.800336	-1.723675
H	4.382614	-3.648613	-2.437500
H	4.087296	-5.343233	-2.131275
H	-1.967513	3.206525	-0.702604
H	-3.530043	4.003747	-0.745433
H	6.537426	-5.680006	-1.654769
H	6.286260	-5.023254	-3.268390
H	6.826943	-3.972753	-1.963818
H	-2.403424	6.453893	1.394743
H	-2.210356	5.545511	-0.000063
H	-1.871112	5.116946	3.447337
H	-2.894116	3.799118	3.525483

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	1.438131
N1	C16	1.268632
N2	H42	1.006392
N2	H43	1.005563
N2	C16	1.382000
N3	C16	1.386017
N3	H45	1.007332
N3	H44	1.008131
C4	H18	1.095442
C4	H17	1.095491
C4	C5	1.522933
C4	C6	1.522976
C5	H20	1.095300
C5	H19	1.095287
C5	C7	1.523069
C6	H21	1.095397
C6	H22	1.095601
C6	C8	1.523214
C7	H23	1.095823
C7	H24	1.094309
C7	C9	1.524541
C8	H25	1.094360
C8	H26	1.096309
C8	C10	1.523746
C9	C11	1.525545
C9	H27	1.094648
C9	H28	1.095740
C10	H29	1.094435
C10	H30	1.092205
C10	C12	1.524581
C11	H31	1.094700
C11	C13	1.524452
C11	H32	1.095766
C12	C14	1.524730
C12	H34	1.095108
C12	H33	1.092928
C13	H35	1.093086
C13	C15	1.521977
C13	H36	1.094711
C14	H38	1.102714
C14	H37	1.099520
C15	H39	1.091455
C15	H41	1.091432
C15	H40	1.090267

Total SCF energy

	Value	Units
Total Energy	-677.20596280	Eh
Nuclear Repulsion	1052.07958716	Eh
Electronic Energy	-1729.28554997	Eh
One Electron Energy	-3002.28536452	Eh
Two Electron Energy	1272.99981455	Eh
Potential Energy	-1351.04072670	Eh
Kinetic Energy	673.83476389	Eh
Virial Ratio	2.00500301
Dispersion correction	-0.015189875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97742	-15.74118	0.23624
y	-19.72319	20.71145	0.98826
z	-8.38572	8.45026	0.06454
μ [Debye]			2.58793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2059628	Eh
Final Single Point Energy	-677.22115268
Nuclear Repulsion	1052.07958716	Eh
Dispersion correction	-0.015189875	Eh

Report data

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