dodine_CONF87_gas

Title:	dodine_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401936
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_CONF87_gas
N	-0.913124	2.523970	0.514669
N	0.204501	2.262210	-1.576008
N	1.380930	2.433872	0.390062
C	-1.207137	-1.852597	0.213969
C	-0.332024	-2.763853	-0.639818
C	-2.661475	-1.819909	-0.236638
C	1.158693	-2.632250	-0.332905
C	-3.566289	-0.967180	0.653240
C	1.759959	-1.322145	-0.833408
C	-3.067206	0.455936	0.898188
C	3.241046	-1.144282	-0.512971
C	-2.850132	1.271393	-0.370588
C	3.549342	-0.993030	0.972944
C	-2.208165	2.633843	-0.099754
C	5.020546	-0.712555	1.241633
C	0.129034	2.410145	-0.202361
H	-0.804308	-0.836470	0.197275
H	-1.151557	-2.176501	1.259462
H	-0.500797	-2.546234	-1.700553
H	-0.646780	-3.801470	-0.494257
H	-3.057895	-2.839736	-0.269590
H	-2.704297	-1.457722	-1.268776
H	1.702229	-3.464486	-0.791303
H	1.308534	-2.733181	0.746558
H	-4.567395	-0.934871	0.211615
H	-3.682450	-1.464321	1.621237
H	1.620347	-1.267333	-1.917250
H	1.202540	-0.474106	-0.424479
H	-3.789751	0.978288	1.533102
H	-2.138271	0.433548	1.471263
H	3.615646	-0.260347	-1.041708
H	3.809578	-1.989518	-0.916052
H	-3.807842	1.421188	-0.880495
H	-2.216681	0.717752	-1.071058
H	3.249338	-1.894926	1.511826
H	2.938125	-0.184417	1.389026
H	-2.200361	3.213944	-1.038322
H	-2.855725	3.197430	0.578050
H	5.650818	-1.520325	0.866330
H	5.345417	0.207562	0.752540
H	5.221854	-0.607288	2.307774
H	0.988459	2.717347	-2.013591
H	-0.653561	2.401392	-2.081324
H	2.035312	1.750260	0.041222
H	1.315649	2.422935	1.395002

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	1.437609
N1	C16	1.270111
N2	H42	1.006588
N2	C16	1.383650
N2	H43	1.005478
N3	H44	1.008578
N3	H45	1.007117
N3	C16	1.385197
C4	C5	1.524848
C4	H17	1.093190
C4	H18	1.095928
C4	C6	1.522897
C5	C7	1.527662
C5	H19	1.095902
C5	H20	1.094033
C6	H22	1.094679
C6	H21	1.094661
C6	C8	1.528960
C7	H24	1.094477
C7	C9	1.525909
C7	H23	1.094613
C8	H25	1.094664
C8	H26	1.094377
C8	C10	1.527856
C9	C11	1.525757
C9	H27	1.094171
C9	H28	1.094125
C10	H30	1.091713
C10	H29	1.094550
C10	C12	1.523773
C11	H32	1.095503
C11	C13	1.525079
C11	H31	1.096006
C12	C14	1.530275
C12	H34	1.094731
C12	H33	1.095286
C13	C15	1.521611
C13	H35	1.092617
C13	H36	1.095703
C14	H38	1.093793
C14	H37	1.103398
C15	H41	1.090075
C15	H39	1.091140
C15	H40	1.091498

Total SCF energy

	Value	Units
Total Energy	-677.20131910	Eh
Nuclear Repulsion	1192.02634051	Eh
Electronic Energy	-1869.22765961	Eh
One Electron Energy	-3281.78528243	Eh
Two Electron Energy	1412.55762282	Eh
Potential Energy	-1351.02580077	Eh
Kinetic Energy	673.82448167	Eh
Virial Ratio	2.00501145
Dispersion correction	-0.020605841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63527	-4.20594	0.42932
y	-10.35995	10.24430	-0.11565
z	0.01966	-0.76992	-0.75026
μ [Debye]			2.21673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2013191	Eh
Final Single Point Energy	-677.22192494
Nuclear Repulsion	1192.02634051	Eh
Dispersion correction	-0.020605841	Eh

Report data

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