dodine_CONF212_octanol

Title:	dodine_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401836
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_CONF212_octanol
N	-0.214031	1.880960	-0.298017
N	0.368619	4.137305	-0.654460
N	1.644872	2.423841	-1.533543
C	-1.598721	-2.572463	-0.778575
C	-0.419231	-3.530027	-0.609936
C	-2.229985	-2.124328	0.536316
C	0.813864	-2.924656	0.061386
C	-3.317602	-1.063545	0.362811
C	1.440182	-1.781177	-0.728501
C	-2.794726	0.313806	-0.045712
C	2.675016	-1.161497	-0.081149
C	-2.044493	1.042456	1.064068
C	2.400088	-0.477498	1.253959
C	-1.294698	2.272900	0.572912
C	3.589558	0.325897	1.757795
C	0.522254	2.787370	-0.822135
H	-2.367331	-3.062311	-1.385159
H	-1.279920	-1.702277	-1.358558
H	-0.131271	-3.912715	-1.594754
H	-0.746803	-4.402132	-0.034224
H	-1.459549	-1.748419	1.215516
H	-2.658481	-3.000270	1.034248
H	1.561902	-3.713473	0.194343
H	0.557244	-2.588556	1.069760
H	-4.037256	-1.414495	-0.384136
H	-3.881029	-0.966526	1.296885
H	1.704263	-2.148730	-1.726066
H	0.703613	-0.987354	-0.885927
H	-2.146249	0.220776	-0.920787
H	-3.636657	0.936742	-0.364834
H	3.091630	-0.420536	-0.772292
H	3.453114	-1.922372	0.047294
H	-1.323345	0.374619	1.544661
H	-2.752178	1.340593	1.843973
H	2.119792	-1.218470	2.007277
H	1.536478	0.184686	1.142024
H	-2.016934	2.941491	0.075774
H	-0.928469	2.832348	1.446135
H	4.465927	-0.307898	1.910816
H	3.868029	1.105523	1.045183
H	3.370336	0.814823	2.708520
H	0.871259	4.754073	-1.272120
H	-0.547875	4.471758	-0.406929
H	1.908421	3.021837	-2.301941
H	1.663101	1.446246	-1.778267

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	1.442212
N1	C16	1.279998
N2	H42	1.007251
N2	C16	1.368957
N2	H43	1.006525
N3	H44	1.008708
N3	H45	1.007926
N3	C16	1.377870
C4	H18	1.093269
C4	C5	1.528583
C4	H17	1.094832
C4	C6	1.525863
C5	H19	1.095097
C5	H20	1.095132
C5	C7	1.528944
C6	H22	1.094906
C6	H21	1.093706
C6	C8	1.529142
C7	H23	1.095203
C7	H24	1.093451
C7	C9	1.524382
C8	H26	1.095152
C8	H25	1.094987
C8	C10	1.528851
C9	H27	1.095431
C9	H28	1.094291
C9	C11	1.525740
C10	H29	1.093130
C10	H30	1.094868
C10	C12	1.524924
C11	H32	1.095840
C11	H31	1.095568
C11	C13	1.525108
C12	C14	1.522307
C12	H33	1.094089
C12	H34	1.094512
C13	H35	1.093203
C13	C15	1.521228
C13	H36	1.094002
C14	H38	1.099829
C14	H37	1.102626
C15	H39	1.092307
C15	H40	1.092327
C15	H41	1.091323

Solvation input


CPCM Dielectric	-0.02293766Eh
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	-677.22726674	Eh
Nuclear Repulsion	1201.18812306	Eh
Electronic Energy	-1878.41538980	Eh
One Electron Energy	-3301.65400546	Eh
Two Electron Energy	1423.23861566	Eh
Potential Energy	-1351.00979675	Eh
Kinetic Energy	673.78253001	Eh
Virial Ratio	2.00511253
Dispersion correction	-0.020914519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02622	-1.01738	0.00884
y	-8.73837	10.32931	1.59095
z	3.27466	-4.37339	-1.09873
μ [Debye]			4.91455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22726674	Eh
Final Single Point Energy	-677.24818126
CPCM Dielectric	-0.02293766	Eh
Nuclear Repulsion	1201.18812306	Eh
Dispersion correction	-0.020914519	Eh

Report data

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