dodine_CONF712_octanol

Title:	dodine_CONF712_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401766
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_CONF712_octanol
N	-0.533168	1.698841	-0.084348
N	-0.181051	3.753154	-1.187550
N	0.889914	1.829821	-1.886141
C	-1.381417	-2.261371	-0.995943
C	-0.425275	-3.399383	-0.642580
C	-1.981522	-1.543690	0.206121
C	0.726021	-3.015764	0.286725
C	-2.918301	-0.410126	-0.196689
C	1.542568	-1.817253	-0.182272
C	-3.344751	0.487156	0.962177
C	2.728011	-1.513341	0.725903
C	-2.242149	1.295314	1.648284
C	3.457898	-0.228163	0.355854
C	-1.521554	2.313923	0.770255
C	4.643819	0.063792	1.262840
C	0.041449	2.418674	-0.972972
H	-2.186979	-2.661147	-1.620763
H	-0.863990	-1.524163	-1.618844
H	-0.013470	-3.809659	-1.570238
H	-0.990430	-4.214920	-0.179910
H	-1.173843	-1.143241	0.823425
H	-2.517861	-2.259623	0.839738
H	1.386886	-3.881731	0.397910
H	0.339155	-2.810843	1.290055
H	-2.438077	0.194108	-0.969123
H	-3.815051	-0.835536	-0.658876
H	1.898727	-1.988076	-1.204762
H	0.900280	-0.931813	-0.226243
H	-4.106686	1.187098	0.603012
H	-3.842869	-0.126876	1.720273
H	3.431198	-2.353370	0.706445
H	2.377800	-1.437190	1.761655
H	-1.498792	0.634683	2.103825
H	-2.704691	1.837672	2.478325
H	2.753263	0.607967	0.398674
H	3.797559	-0.285689	-0.683289
H	-2.277219	2.876484	0.198962
H	-1.055537	3.054771	1.438401
H	5.135542	1.000062	0.993910
H	4.333464	0.146435	2.306698
H	5.393577	-0.728126	1.206821
H	0.459657	4.253271	-1.782522
H	-0.516383	4.297177	-0.410125
H	1.679297	2.378828	-2.191061
H	1.149599	0.887604	-1.638853

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	1.444153
N1	C16	1.279843
N2	H42	1.007281
N2	C16	1.369813
N2	H43	1.006379
N3	H44	1.008717
N3	H45	1.008147
N3	C16	1.378593
C4	H18	1.095085
C4	C5	1.527791
C4	H17	1.095058
C4	C6	1.523204
C5	H20	1.094790
C5	C7	1.528481
C5	H19	1.094742
C6	C8	1.524722
C6	H21	1.092597
C6	H22	1.096216
C7	H23	1.094990
C7	C9	1.524184
C7	H24	1.094682
C8	H25	1.091956
C8	H26	1.094875
C8	C10	1.526416
C9	H28	1.094747
C9	H27	1.096137
C9	C11	1.523949
C10	C12	1.529573
C10	H29	1.095200
C10	H30	1.095384
C11	H31	1.095673
C11	H32	1.096006
C11	C13	1.523599
C12	H33	1.093860
C12	H34	1.094105
C12	C14	1.525699
C13	H36	1.094759
C13	C15	1.521272
C13	H35	1.094284
C14	H37	1.101762
C14	H38	1.101112
C15	H39	1.091200
C15	H40	1.092149
C15	H41	1.091975

Solvation input


CPCM Dielectric	-0.02202711Eh
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	-677.22701868	Eh
Nuclear Repulsion	1193.93564130	Eh
Electronic Energy	-1871.16265998	Eh
One Electron Energy	-3286.88639935	Eh
Two Electron Energy	1415.72373936	Eh
Potential Energy	-1351.00620155	Eh
Kinetic Energy	673.77918287	Eh
Virial Ratio	2.00511716
Dispersion correction	-0.020274636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79264	-3.77714	1.01551
y	-7.47002	9.04535	1.57533
z	4.32688	-4.65142	-0.32453
μ [Debye]			4.83493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22701868	Eh
Final Single Point Energy	-677.24729332
CPCM Dielectric	-0.02202711	Eh
Nuclear Repulsion	1193.9356413	Eh
Dispersion correction	-0.020274636	Eh

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