dodine_CONF40_octanol

Title:	dodine_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401817
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_CONF40_octanol
N	-0.222958	1.775061	-0.402318
N	-0.351745	3.911609	0.612846
N	1.281682	2.401342	1.214612
C	-1.764857	-2.603864	0.554679
C	-0.406428	-2.418833	-0.109417
C	-2.948782	-2.204220	-0.326322
C	0.753699	-2.924010	0.741772
C	-2.886672	-0.785728	-0.891204
C	2.126569	-2.642444	0.133520
C	-2.818772	0.305662	0.170717
C	2.524252	-1.170711	0.168199
C	-2.717110	1.719885	-0.395117
C	3.846904	-0.879293	-0.528676
C	-1.424359	2.007918	-1.164325
C	4.238100	0.589521	-0.459235
C	0.209736	2.678583	0.396478
H	-1.785578	-2.034908	1.489700
H	-1.887316	-3.652513	0.845547
H	-0.258762	-1.360203	-0.337950
H	-0.395793	-2.940537	-1.073695
H	-3.873082	-2.324168	0.248479
H	-3.022452	-2.908634	-1.161437
H	0.639469	-4.002115	0.893759
H	0.701038	-2.473183	1.739431
H	-2.030955	-0.705316	-1.567181
H	-3.770564	-0.618656	-1.515958
H	2.885349	-3.224520	0.666312
H	2.143416	-3.003372	-0.901336
H	-3.713068	0.240965	0.799490
H	-1.971987	0.127891	0.838238
H	2.584699	-0.843473	1.213005
H	1.744738	-0.556919	-0.293392
H	-2.814634	2.439692	0.423338
H	-3.563728	1.908144	-1.064555
H	3.777123	-1.187572	-1.576690
H	4.639969	-1.490703	-0.086286
H	-1.386777	1.362292	-2.046399
H	-1.493371	3.027648	-1.575261
H	4.366593	0.919282	0.574073
H	5.177221	0.780904	-0.981087
H	3.476057	1.225510	-0.915552
H	0.225585	4.619655	1.037997
H	-0.950167	4.275383	-0.110260
H	1.888954	3.170546	1.452494
H	1.790177	1.572616	0.949205

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	1.281269
N1	C14	1.441611
N2	H43	1.006639
N2	H42	1.007667
N2	C16	1.372016
N3	H45	1.007866
N3	H44	1.008485
N3	C16	1.376690
C4	C6	1.528907
C4	H17	1.094717
C4	C5	1.523348
C4	H18	1.095110
C5	H19	1.093037
C5	H20	1.096412
C5	C7	1.524999
C6	H21	1.095041
C6	C8	1.528093
C6	H22	1.095008
C7	H24	1.096057
C7	H23	1.094741
C7	C9	1.527751
C8	H25	1.093464
C8	H26	1.095215
C8	C10	1.524276
C9	C11	1.524911
C9	H28	1.096120
C9	H27	1.094727
C10	H30	1.092809
C10	H29	1.095129
C10	C12	1.526607
C11	H32	1.094280
C11	H31	1.096521
C11	C13	1.523144
C12	H34	1.095605
C12	C14	1.531617
C12	H33	1.094304
C13	H35	1.094641
C13	H36	1.094753
C13	C15	1.521601
C14	H38	1.101581
C14	H37	1.093755
C15	H39	1.092235
C15	H41	1.092436
C15	H40	1.091286

Solvation input


CPCM Dielectric	-0.02312031Eh
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	-677.22774608	Eh
Nuclear Repulsion	1188.66208464	Eh
Electronic Energy	-1865.88983072	Eh
One Electron Energy	-3276.32902324	Eh
Two Electron Energy	1410.43919253	Eh
Potential Energy	-1350.99863896	Eh
Kinetic Energy	673.77089288	Eh
Virial Ratio	2.00513061
Dispersion correction	-0.020225988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.19363	-2.61571	0.57792
y	-7.80274	9.55168	1.74894
z	-1.58903	1.72830	0.13926
μ [Debye]			4.69522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22774608	Eh
Final Single Point Energy	-677.24797207
CPCM Dielectric	-0.02312031	Eh
Nuclear Repulsion	1188.66208464	Eh
Dispersion correction	-0.020225988	Eh

Report data

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