dodine_CONF30_gas

Title:	dodine_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402007
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_CONF30_gas
N	-0.965701	2.199503	0.455318
N	1.093246	2.580974	-0.672124
N	1.038962	2.099076	1.577241
C	-1.807570	-2.445118	0.882693
C	-0.344479	-2.009157	0.914440
C	-2.523689	-2.205091	-0.446417
C	0.521104	-2.694432	-0.137840
C	-2.469151	-0.765957	-0.952195
C	2.015317	-2.424447	0.010507
C	-3.110970	0.243324	-0.007760
C	2.413497	-0.966042	-0.181264
C	-3.122015	1.672199	-0.538778
C	3.921500	-0.754218	-0.123539
C	-1.729357	2.252432	-0.761014
C	4.326490	0.702702	-0.291807
C	0.299426	2.293476	0.419361
H	-2.344734	-1.933946	1.686091
H	-1.867222	-3.512178	1.120311
H	0.062475	-2.233344	1.906196
H	-0.281398	-0.921816	0.810715
H	-3.570119	-2.507639	-0.338371
H	-2.105184	-2.866128	-1.210933
H	0.203369	-2.390650	-1.140785
H	0.351510	-3.775209	-0.086572
H	-1.427507	-0.488170	-1.141193
H	-2.968962	-0.717086	-1.925482
H	2.347009	-2.761153	0.999013
H	2.560301	-3.039117	-0.713236
H	-4.140243	-0.067989	0.198652
H	-2.591434	0.242114	0.952914
H	1.937113	-0.340118	0.578741
H	2.033304	-0.614092	-1.148581
H	-3.653146	2.311788	0.170473
H	-3.678116	1.720217	-1.480784
H	4.407851	-1.361199	-0.893132
H	4.299587	-1.124193	0.834150
H	-1.251642	1.708364	-1.593490
H	-1.839980	3.288383	-1.109145
H	3.878254	1.322954	0.487523
H	5.406960	0.834926	-0.232188
H	4.009806	1.092494	-1.262645
H	1.987137	2.117163	-0.693215
H	0.631579	2.580720	-1.565109
H	1.772160	2.775292	1.725172
H	0.439606	2.009738	2.382227

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	1.437162
N1	C16	1.269122
N2	C16	1.379908
N2	H42	1.007277
N2	H43	1.005265
N3	C16	1.387585
N3	H44	1.008331
N3	H45	1.007577
C4	C5	1.526992
C4	H17	1.093293
C4	H18	1.094823
C4	C6	1.528716
C5	H20	1.094097
C5	H19	1.095195
C5	C7	1.525165
C6	C8	1.526399
C6	H22	1.093893
C6	H21	1.094635
C7	H23	1.095051
C7	C9	1.525638
C7	H24	1.095203
C8	H25	1.094490
C8	H26	1.095211
C8	C10	1.523987
C9	H27	1.095689
C9	C11	1.523899
C9	H28	1.094820
C10	H30	1.092160
C10	H29	1.094954
C10	C12	1.524397
C11	C13	1.523901
C11	H32	1.097323
C11	H31	1.093769
C12	H34	1.094956
C12	C14	1.524977
C12	H33	1.092800
C13	C15	1.521495
C13	H36	1.094075
C13	H35	1.094183
C14	H38	1.098466
C14	H37	1.103285
C15	H41	1.093048
C15	H40	1.090162
C15	H39	1.092238

Total SCF energy

	Value	Units
Total Energy	-677.20448652	Eh
Nuclear Repulsion	1212.52885379	Eh
Electronic Energy	-1889.73334032	Eh
One Electron Energy	-3323.01214960	Eh
Two Electron Energy	1433.27880928	Eh
Potential Energy	-1351.03231962	Eh
Kinetic Energy	673.82783310	Eh
Virial Ratio	2.00501115
Dispersion correction	-0.021855035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13256	-3.30461	0.82795
y	-8.35986	8.56554	0.20569
z	-2.72181	2.45978	-0.26203
μ [Debye]			2.26842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20448652	Eh
Final Single Point Energy	-677.22634156
Nuclear Repulsion	1212.52885379	Eh
Dispersion correction	-0.021855035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License