dodine_CONF70_octanol

Title:	dodine_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401769
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_CONF70_octanol
N	-3.378937	4.385901	0.316673
N	-1.690877	4.753663	1.945261
N	-2.521569	6.486746	0.681479
C	-0.651846	-2.617515	-0.672804
C	0.786961	-2.425313	-0.206186
C	-1.667085	-1.712889	0.020251
C	1.757906	-3.404321	-0.854911
C	-1.489279	-0.228145	-0.274591
C	3.197797	-3.227304	-0.388845
C	-2.573266	0.639934	0.352240
C	4.165756	-4.208617	-1.037767
C	-2.396879	2.121648	0.048791
C	5.606431	-4.037037	-0.572485
C	-3.482983	2.993539	0.676714
C	6.563681	-5.019941	-1.229396
C	-2.568255	5.137493	0.960448
H	-0.939318	-3.661032	-0.506886
H	-0.707578	-2.459327	-1.755791
H	0.830052	-2.540118	0.883075
H	1.117438	-1.403239	-0.416471
H	-1.620781	-1.878211	1.102627
H	-2.673888	-2.014622	-0.286757
H	1.713152	-3.290716	-1.943858
H	1.433102	-4.429520	-0.644681
H	-0.511859	0.111868	0.081597
H	-1.486829	-0.075086	-1.359810
H	3.524368	-2.202891	-0.599844
H	3.242431	-3.340744	0.700093
H	-3.555375	0.309614	-0.003983
H	-2.577772	0.486795	1.437446
H	4.122172	-4.094596	-2.126725
H	3.838581	-5.233227	-0.828199
H	-2.404150	2.278727	-1.034547
H	-1.412420	2.448109	0.399368
H	5.653143	-4.154532	0.514779
H	5.935719	-3.014032	-0.780337
H	-4.454484	2.628022	0.330232
H	-3.489176	2.823570	1.765840
H	6.285508	-6.053103	-1.011355
H	6.568893	-4.904992	-2.315320
H	7.587721	-4.876798	-0.880627
H	-1.430063	5.461604	2.614456
H	-1.861448	3.861236	2.381239
H	-1.616490	6.924939	0.767198
H	-2.979339	6.731236	-0.182699

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	1.279274
N1	C14	1.441918
N2	C16	1.373672
N2	H42	1.008477
N2	H43	1.007768
N3	C16	1.378581
N3	H45	1.008034
N3	H44	1.009222
C4	H17	1.095033
C4	H18	1.095897
C4	C5	1.524742
C4	C6	1.526232
C5	H20	1.094564
C5	H19	1.096142
C5	C7	1.523822
C6	H21	1.095907
C6	C8	1.524143
C6	H22	1.094965
C7	H24	1.095777
C7	H23	1.095771
C7	C9	1.523758
C8	H26	1.095962
C8	C10	1.523649
C8	H25	1.094454
C9	H28	1.095740
C9	H27	1.095715
C9	C11	1.523489
C10	C12	1.522718
C10	H30	1.095967
C10	H29	1.095693
C11	H31	1.095778
C11	H32	1.095805
C11	C13	1.523638
C12	H34	1.094824
C12	H33	1.094691
C12	C14	1.527777
C13	H35	1.094591
C13	C15	1.521171
C13	H36	1.094611
C14	H37	1.094288
C14	H38	1.102326
C15	H41	1.091232
C15	H39	1.091946
C15	H40	1.092003

Solvation input


CPCM Dielectric	-0.02349149Eh
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	-677.23303701	Eh
Nuclear Repulsion	1039.96579427	Eh
Electronic Energy	-1717.19883128	Eh
One Electron Energy	-2977.98764223	Eh
Two Electron Energy	1260.78881095	Eh
Potential Energy	-1351.01810253	Eh
Kinetic Energy	673.78506552	Eh
Virial Ratio	2.00511732
Dispersion correction	-0.015015212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08698	-15.97568	1.11130
y	-24.02340	24.36405	0.34065
z	-3.37375	4.38935	1.01560
μ [Debye]			3.92335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23303701	Eh
Final Single Point Energy	-677.24805222
CPCM Dielectric	-0.02349149	Eh
Nuclear Repulsion	1039.96579427	Eh
Dispersion correction	-0.015015212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License