dodine_CONF138_octanol

Title:	dodine_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401880
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_CONF138_octanol
N	-0.727277	3.086153	0.219065
N	0.803776	1.757266	-1.015677
N	1.537101	3.477855	0.321748
C	-1.860620	-2.514048	-0.660113
C	-0.463515	-3.116126	-0.513650
C	-2.439004	-1.991135	0.654217
C	0.624183	-2.055672	-0.374054
C	-3.615206	-1.029220	0.492279
C	2.016897	-2.633821	-0.149844
C	-3.287388	0.275011	-0.236587
C	3.134201	-1.595023	-0.204114
C	-2.129233	1.051072	0.376792
C	3.066106	-0.532427	0.886403
C	-1.853227	2.374979	-0.334300
C	4.196077	0.480861	0.785155
C	0.453947	2.769680	-0.155098
H	-2.546534	-3.258877	-1.074886
H	-1.812428	-1.712192	-1.404298
H	-0.238534	-3.737737	-1.385862
H	-0.441020	-3.790064	0.350550
H	-1.655119	-1.504897	1.241592
H	-2.762498	-2.844731	1.257808
H	0.370896	-1.375245	0.443839
H	0.632636	-1.441225	-1.282121
H	-4.429205	-1.536037	-0.036719
H	-4.007940	-0.789018	1.485469
H	2.046383	-3.154522	0.813735
H	2.211656	-3.397879	-0.909757
H	-3.065449	0.069367	-1.288721
H	-4.183651	0.904001	-0.243627
H	3.119436	-1.104892	-1.184684
H	4.100514	-2.106040	-0.139124
H	-1.222652	0.440334	0.348997
H	-2.331714	1.248551	1.434819
H	3.093586	-1.017112	1.867571
H	2.111134	-0.005264	0.834663
H	-1.760465	2.181231	-1.415614
H	-2.737893	3.011858	-0.238143
H	4.128853	1.238588	1.568061
H	5.173043	0.001885	0.879742
H	4.180442	0.998923	-0.176558
H	1.680335	1.857924	-1.503228
H	0.076211	1.375022	-1.597609
H	2.389554	2.951390	0.444258
H	1.319534	4.044265	1.126429

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	1.442132
N1	C16	1.278844
N2	H43	1.007028
N2	C16	1.374030
N2	H42	1.008064
N3	H44	1.009381
N3	C16	1.379172
N3	H45	1.007803
C4	H18	1.095037
C4	H17	1.094205
C4	C5	1.528349
C4	C6	1.528211
C5	H19	1.094427
C5	H20	1.096148
C5	C7	1.525496
C6	H21	1.093578
C6	C8	1.528056
C6	H22	1.094348
C7	C9	1.524526
C7	H24	1.096450
C7	H23	1.093656
C8	H26	1.094698
C8	H25	1.095124
C8	C10	1.529617
C9	H27	1.095666
C9	H28	1.095072
C9	C11	1.526570
C10	C12	1.523098
C10	H30	1.094973
C10	H29	1.094775
C11	H31	1.096341
C11	C13	1.524131
C11	H32	1.095045
C12	H33	1.093464
C12	H34	1.095179
C12	C14	1.527927
C13	H36	1.092039
C13	H35	1.094699
C13	C15	1.521131
C14	H38	1.094301
C14	H37	1.102444
C15	H40	1.092166
C15	H39	1.091609
C15	H41	1.092486

Solvation input


CPCM Dielectric	-0.02327311Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22801180	Eh
Nuclear Repulsion	1190.96078776	Eh
Electronic Energy	-1868.18879956	Eh
One Electron Energy	-3279.54194066	Eh
Two Electron Energy	1411.35314109	Eh
Potential Energy	-1351.00641977	Eh
Kinetic Energy	673.77840797	Eh
Virial Ratio	2.00511979
Dispersion correction	-0.021036430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21584	-2.17945	1.03639
y	-11.84263	10.94957	-0.89306
z	0.15530	-0.85264	-0.69733
μ [Debye]			3.90307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2280118	Eh
Final Single Point Energy	-677.24904823
CPCM Dielectric	-0.02327311	Eh
Nuclear Repulsion	1190.96078776	Eh
Dispersion correction	-0.021036430	Eh

Report data

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