dodine_CONF1282_octanol

Title:	dodine_CONF1282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401888
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_CONF1282_octanol
N	-3.179770	3.459440	0.711550
N	-1.462310	4.881084	1.506066
N	-3.495155	4.764744	2.580151
C	0.052619	-1.437898	0.272526
C	1.054103	-2.041654	-0.704480
C	-1.079689	-0.687128	-0.417235
C	2.185758	-2.800442	-0.023304
C	-2.082442	-0.082745	0.558943
C	3.196785	-3.381694	-1.004815
C	-3.291333	0.568465	-0.109025
C	4.322393	-4.146390	-0.318337
C	-2.976770	1.752473	-1.020278
C	5.334373	-4.772905	-1.274559
C	-2.316796	2.930089	-0.314914
C	6.140646	-3.761132	-2.076966
C	-2.712282	4.316851	1.536302
H	0.575375	-0.758750	0.955354
H	-0.367471	-2.232378	0.899477
H	1.475842	-1.245227	-1.327779
H	0.528941	-2.715374	-1.390707
H	-1.604530	-1.368937	-1.096577
H	-0.652117	0.097930	-1.049430
H	1.765992	-3.607494	0.587597
H	2.702640	-2.131608	0.673910
H	-2.441914	-0.870331	1.229373
H	-1.573002	0.641215	1.204110
H	2.681760	-4.050092	-1.704317
H	3.609498	-2.569089	-1.611025
H	-3.823364	-0.191349	-0.691089
H	-3.990431	0.896558	0.664924
H	3.885333	-4.936348	0.301258
H	4.847085	-3.477362	0.373214
H	-3.906473	2.098097	-1.482645
H	-2.332851	1.434431	-1.845518
H	4.815497	-5.452495	-1.958385
H	6.023479	-5.396991	-0.698681
H	-1.339243	2.603023	0.074024
H	-2.084685	3.690748	-1.074107
H	6.894428	-4.255437	-2.692275
H	5.513971	-3.173042	-2.748994
H	6.662961	-3.061987	-1.419591
H	-1.095398	5.229142	2.377935
H	-0.765819	4.423594	0.941340
H	-3.351823	5.724322	2.856794
H	-4.472273	4.544498	2.466974

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	C16	1.278247
N1	C14	1.441723
N2	C16	1.371752
N2	H43	1.006634
N2	H42	1.007931
N3	C16	1.379536
N3	H44	1.008893
N3	H45	1.008006
C4	H17	1.095796
C4	H18	1.095784
C4	C5	1.523822
C4	C6	1.523662
C5	C7	1.523287
C5	H19	1.095747
C5	H20	1.095720
C6	H22	1.094899
C6	C8	1.524374
C6	H21	1.096279
C7	H24	1.095725
C7	C9	1.524268
C7	H23	1.095781
C8	H25	1.094983
C8	H26	1.095394
C8	C10	1.526982
C9	C11	1.524141
C9	H27	1.096043
C9	H28	1.094600
C10	H30	1.093334
C10	C12	1.526829
C10	H29	1.095067
C11	H32	1.095967
C11	H31	1.094967
C11	C13	1.526756
C12	H34	1.093985
C12	H33	1.094343
C12	C14	1.523116
C13	C15	1.522372
C13	H35	1.094848
C13	H36	1.093611
C14	H37	1.101751
C14	H38	1.099478
C15	H40	1.090960
C15	H39	1.091389
C15	H41	1.092593

Solvation input


CPCM Dielectric	-0.02280893Eh
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	-677.23207332	Eh
Nuclear Repulsion	1064.15567427	Eh
Electronic Energy	-1741.38774759	Eh
One Electron Energy	-3026.72430342	Eh
Two Electron Energy	1285.33655583	Eh
Potential Energy	-1351.01233227	Eh
Kinetic Energy	673.78025895	Eh
Virial Ratio	2.00512306
Dispersion correction	-0.015752636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20853	-16.17748	1.03106
y	-18.86895	19.88064	1.01169
z	-6.85220	7.45448	0.60229
μ [Debye]			3.97802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23207332	Eh
Final Single Point Energy	-677.24782596
CPCM Dielectric	-0.02280893	Eh
Nuclear Repulsion	1064.15567427	Eh
Dispersion correction	-0.015752636	Eh

Report data

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