dodine_CONF967_octanol

Title:	dodine_CONF967_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401738
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_CONF967_octanol
N	-0.883327	3.672067	-0.618770
N	-1.116748	4.165936	1.692552
N	0.475747	5.215799	0.405651
C	-1.344192	-3.154725	0.287772
C	-0.442158	-4.064667	-0.543846
C	-1.570401	-1.775654	-0.320216
C	0.964803	-3.530584	-0.807020
C	-2.591953	-0.949786	0.453399
C	1.774850	-3.277620	0.459566
C	-2.863316	0.430676	-0.138577
C	3.236094	-2.916879	0.204463
C	-1.674950	1.382566	-0.074077
C	3.443055	-1.584726	-0.507896
C	-2.015027	2.779548	-0.591145
C	4.913919	-1.225821	-0.660699
C	-0.551007	4.296255	0.446655
H	-0.936830	-3.041991	1.297624
H	-2.311412	-3.652282	0.414165
H	-0.929675	-4.260855	-1.504403
H	-0.363998	-5.035669	-0.043762
H	-1.909519	-1.886551	-1.356968
H	-0.620334	-1.236171	-0.368271
H	0.906300	-2.617654	-1.406066
H	1.498703	-4.258067	-1.427870
H	-3.533194	-1.507047	0.498719
H	-2.258612	-0.837518	1.491300
H	1.310135	-2.480394	1.049031
H	1.737273	-4.175111	1.086211
H	-3.188979	0.322235	-1.179196
H	-3.707198	0.881575	0.394036
H	3.711785	-3.715649	-0.375710
H	3.764369	-2.886970	1.163102
H	-0.838587	0.991614	-0.659911
H	-1.321726	1.448034	0.960602
H	2.930483	-0.794569	0.050531
H	2.975867	-1.609494	-1.496052
H	-2.390312	2.680649	-1.614353
H	-2.868098	3.171796	-0.014023
H	5.407650	-1.148607	0.310264
H	5.448819	-1.980769	-1.240786
H	5.043629	-0.269893	-1.170660
H	-1.047269	4.964851	2.303530
H	-2.022238	3.727458	1.734449
H	1.035791	5.289584	1.241499
H	1.039908	5.146560	-0.426264

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	1.441561
N1	C16	1.278741
N2	H42	1.008160
N2	H43	1.006941
N2	C16	1.374520
N3	H44	1.008829
N3	C16	1.378937
N3	H45	1.007549
C4	H18	1.095013
C4	H17	1.094739
C4	C6	1.524026
C4	C5	1.527497
C5	H20	1.095006
C5	C7	1.527758
C5	H19	1.094912
C6	H22	1.093608
C6	H21	1.096428
C6	C8	1.524502
C7	H24	1.095324
C7	H23	1.093490
C7	C9	1.524601
C8	H25	1.094773
C8	H26	1.095883
C8	C10	1.526351
C9	C11	1.526580
C9	H27	1.094988
C9	H28	1.095256
C10	H30	1.095045
C10	H29	1.095766
C10	C12	1.523965
C11	H32	1.094969
C11	H31	1.095863
C11	C13	1.524769
C12	H33	1.093411
C12	C14	1.527930
C12	H34	1.095269
C13	H35	1.094952
C13	C15	1.521710
C13	H36	1.093312
C14	H38	1.102115
C14	H37	1.094337
C15	H40	1.092046
C15	H41	1.091184
C15	H39	1.092017

Solvation input


CPCM Dielectric	-0.02336401Eh
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	-677.22948710	Eh
Nuclear Repulsion	1109.73255804	Eh
Electronic Energy	-1786.96204514	Eh
One Electron Energy	-3117.67518951	Eh
Two Electron Energy	1330.71314437	Eh
Potential Energy	-1351.01406589	Eh
Kinetic Energy	673.78457879	Eh
Virial Ratio	2.00511277
Dispersion correction	-0.016723774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07263	-6.15683	-0.08421
y	-17.61959	17.97197	0.35238
z	-0.13292	1.61985	1.48694
μ [Debye]			3.89006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2294871	Eh
Final Single Point Energy	-677.24621087
CPCM Dielectric	-0.02336401	Eh
Nuclear Repulsion	1109.73255804	Eh
Dispersion correction	-0.016723774	Eh

Report data

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