dodine_CONF12_gas

Title:	dodine_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402073
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_CONF12_gas
N	-1.291597	2.229472	-1.084451
N	0.616643	2.167978	0.346056
N	0.674725	1.271362	-1.774012
C	-1.234766	-2.290921	-0.588901
C	-0.340218	-3.229408	0.219304
C	-1.879820	-1.186922	0.240594
C	0.793951	-2.552158	0.984365
C	-2.926792	-0.394995	-0.532614
C	1.774622	-1.790885	0.101444
C	-3.626560	0.680588	0.298017
C	2.916867	-1.161645	0.889500
C	-2.737633	1.760423	0.914555
C	3.918241	-0.414249	0.017652
C	-2.153350	2.777974	-0.070322
C	5.060411	0.202022	0.811881
C	-0.089118	1.925792	-0.818178
H	-2.017771	-2.888324	-1.066725
H	-0.668103	-1.836005	-1.407127
H	0.084378	-3.982242	-0.452617
H	-0.961233	-3.781229	0.932046
H	-1.099135	-0.511244	0.601709
H	-2.340013	-1.623158	1.136121
H	1.339650	-3.315415	1.548407
H	0.379412	-1.873808	1.737299
H	-2.469983	0.058608	-1.413413
H	-3.689640	-1.089439	-0.900389
H	2.188690	-2.473274	-0.649464
H	1.253759	-1.011057	-0.462905
H	-4.388484	1.166431	-0.319842
H	-4.172497	0.188966	1.110287
H	3.442566	-1.936295	1.458350
H	2.507770	-0.476691	1.643455
H	-1.938473	1.295357	1.500406
H	-3.336815	2.322282	1.637875
H	3.398064	0.365932	-0.548421
H	4.321743	-1.099698	-0.733121
H	-2.988334	3.265482	-0.581130
H	-1.671092	3.581530	0.509367
H	4.693369	0.921372	1.546235
H	5.617462	-0.562025	1.356321
H	5.765662	0.724969	0.165701
H	1.311082	1.479626	0.587545
H	0.075121	2.466089	1.138051
H	1.618974	1.612529	-1.867792
H	0.196459	1.234568	-2.660072

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	1.439420
N1	C16	1.268495
N2	H43	1.004675
N2	H42	1.007170
N2	C16	1.382821
N3	H44	1.008363
N3	H45	1.007569
N3	C16	1.387571
C4	H17	1.094670
C4	H18	1.094326
C4	C6	1.524129
C4	C5	1.527799
C5	H20	1.094608
C5	H19	1.094769
C5	C7	1.526540
C6	C8	1.523532
C6	H21	1.093807
C6	H22	1.097291
C7	H23	1.094757
C7	H24	1.094948
C7	C9	1.523418
C8	H25	1.090980
C8	H26	1.095193
C8	C10	1.528562
C9	C11	1.523712
C9	H27	1.095888
C9	H28	1.094495
C10	H30	1.095227
C10	C12	1.528514
C10	H29	1.094679
C11	H32	1.097711
C11	H31	1.095460
C11	C13	1.523637
C12	H33	1.094607
C12	H34	1.094485
C12	C14	1.531920
C13	H35	1.095311
C13	C15	1.521559
C13	H36	1.093762
C14	H37	1.093521
C14	H38	1.101959
C15	H41	1.090138
C15	H39	1.091540
C15	H40	1.091095

Total SCF energy

	Value	Units
Total Energy	-677.20053696	Eh
Nuclear Repulsion	1209.99110680	Eh
Electronic Energy	-1887.19164376	Eh
One Electron Energy	-3317.71580733	Eh
Two Electron Energy	1430.52416358	Eh
Potential Energy	-1351.02080647	Eh
Kinetic Energy	673.82026951	Eh
Virial Ratio	2.00501657
Dispersion correction	-0.022065940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02909	-5.32065	0.70844
y	-7.67239	7.66432	-0.00807
z	5.18537	-4.79192	0.39345
μ [Debye]			2.05989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20053696	Eh
Final Single Point Energy	-677.2226029
Nuclear Repulsion	1209.9911068	Eh
Dispersion correction	-0.022065940	Eh

Report data

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