dodine_CONF990_octanol

Title:	dodine_CONF990_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401731
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_CONF990_octanol
N	-2.122490	3.776037	1.069519
N	-3.326627	5.639151	0.252794
N	-3.427105	5.045087	2.477431
C	-0.189573	-2.623661	0.873241
C	0.639420	-3.088977	-0.319255
C	-1.101767	-1.433977	0.589293
C	1.457085	-4.338243	-0.009500
C	-0.372346	-0.139652	0.248784
C	2.173631	-4.937477	-1.217314
C	-1.316020	1.047833	0.103561
C	3.166509	-4.014072	-1.919078
C	-0.600172	2.356246	-0.203692
C	4.305637	-3.526014	-1.032408
C	-1.527112	3.564053	-0.227082
C	5.337793	-2.712466	-1.798512
C	-2.911025	4.769409	1.228172
H	0.478832	-2.376405	1.706039
H	-0.803323	-3.460934	1.221661
H	1.304290	-2.283928	-0.645866
H	-0.028254	-3.291350	-1.165412
H	-1.731567	-1.259602	1.468043
H	-1.789264	-1.690604	-0.224761
H	0.792542	-5.102027	0.407930
H	2.178023	-4.112058	0.782989
H	0.360719	0.077446	1.034597
H	0.202557	-0.262140	-0.674746
H	2.698428	-5.845234	-0.901489
H	1.423410	-5.264833	-1.944667
H	-2.044850	0.840024	-0.688847
H	-1.894903	1.163384	1.024508
H	2.642618	-3.151245	-2.343890
H	3.589665	-4.550770	-2.774742
H	-0.096692	2.280460	-1.173025
H	0.187498	2.528196	0.538079
H	4.794205	-4.386873	-0.563917
H	3.909087	-2.921370	-0.211514
H	-0.943806	4.435742	-0.562479
H	-2.285705	3.401664	-1.008832
H	4.889521	-1.824673	-2.250038
H	6.147239	-2.374631	-1.149102
H	5.786954	-3.297306	-2.604259
H	-3.649602	6.546522	0.550463
H	-2.784102	5.673420	-0.594639
H	-4.350589	5.451111	2.494211
H	-3.336525	4.277837	3.124853

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	1.278181
N1	C14	1.442424
N2	H43	1.006802
N2	H42	1.008088
N2	C16	1.371327
N3	H45	1.007984
N3	H44	1.008940
N3	C16	1.379487
C4	C6	1.525802
C4	H18	1.095040
C4	C5	1.525056
C4	H17	1.096108
C5	H20	1.096688
C5	H19	1.093998
C5	C7	1.524857
C6	C8	1.524230
C6	H21	1.095106
C6	H22	1.095990
C7	H24	1.094966
C7	H23	1.095094
C7	C9	1.526871
C8	C10	1.523723
C8	H25	1.096366
C8	H26	1.094726
C9	C11	1.526747
C9	H28	1.095005
C9	H27	1.095071
C10	C12	1.522756
C10	H29	1.096489
C10	H30	1.093893
C11	H31	1.095170
C11	C13	1.523810
C11	H32	1.095110
C12	H33	1.094916
C12	C14	1.522683
C12	H34	1.095543
C13	H35	1.095108
C13	C15	1.521224
C13	H36	1.093944
C14	H38	1.101348
C14	H37	1.101172
C15	H39	1.092245
C15	H40	1.091361
C15	H41	1.092251

Solvation input


CPCM Dielectric	-0.02280922Eh
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	-677.23160987	Eh
Nuclear Repulsion	1067.75124291	Eh
Electronic Energy	-1744.98285277	Eh
One Electron Energy	-3034.19040903	Eh
Two Electron Energy	1289.20755626	Eh
Potential Energy	-1351.01072840	Eh
Kinetic Energy	673.77911853	Eh
Virial Ratio	2.00512407
Dispersion correction	-0.015710948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.59588	-15.52499	-0.92911
y	-19.47676	20.76373	1.28697
z	-6.88163	6.48468	-0.39695
μ [Debye]			4.15885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23160987	Eh
Final Single Point Energy	-677.24732082
CPCM Dielectric	-0.02280922	Eh
Nuclear Repulsion	1067.75124291	Eh
Dispersion correction	-0.015710948	Eh

Report data

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