dodine_CONF119_octanol

Title:	dodine_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401899
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_CONF119_octanol
N	-1.343576	2.407012	-0.265255
N	-0.499727	3.428754	1.695769
N	0.894206	2.889269	-0.058334
C	-1.217835	-2.306074	-0.597321
C	-0.156816	-1.609757	0.245938
C	-2.631089	-2.223941	-0.020052
C	1.249419	-1.742596	-0.325625
C	-3.127222	-0.809821	0.278334
C	2.289657	-0.971797	0.479834
C	-3.132930	0.117468	-0.931203
C	3.702117	-1.024650	-0.095482
C	-3.595182	1.538359	-0.622382
C	4.339090	-2.409318	-0.078423
C	-2.663988	2.312457	0.305121
C	5.767983	-2.405362	-0.600309
C	-0.392710	2.889083	0.439849
H	-0.950774	-3.361518	-0.714792
H	-1.204067	-1.885447	-1.607784
H	-0.176624	-2.010553	1.266077
H	-0.399034	-0.546553	0.334603
H	-2.673457	-2.810598	0.903581
H	-3.323810	-2.709704	-0.715266
H	1.254777	-1.376473	-1.358911
H	1.518138	-2.802400	-0.378466
H	-4.142798	-0.873868	0.683564
H	-2.520101	-0.377359	1.078852
H	1.975596	0.075384	0.544088
H	2.304028	-1.344702	1.510364
H	-2.134264	0.167874	-1.372673
H	-3.782527	-0.310378	-1.702706
H	4.339998	-0.337788	0.470889
H	3.689440	-0.642513	-1.122709
H	-4.594670	1.516229	-0.175410
H	-3.692256	2.094561	-1.559763
H	3.742834	-3.105181	-0.674910
H	4.324832	-2.799095	0.944806
H	-3.104417	3.306150	0.472223
H	-2.664246	1.827462	1.293839
H	6.409335	-1.752961	-0.003724
H	6.206409	-3.404446	-0.577907
H	5.813536	-2.052002	-1.632673
H	0.329700	3.420773	2.268735
H	-1.335598	3.214651	2.215750
H	1.478533	3.663980	0.218825
H	0.935631	2.717679	-1.050831

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	1.278167
N1	C14	1.441443
N2	C16	1.371143
N2	H43	1.007423
N2	H42	1.008118
N3	C16	1.379978
N3	H44	1.009174
N3	H45	1.008072
C4	C6	1.528814
C4	H18	1.094601
C4	H17	1.095027
C4	C5	1.523714
C5	C7	1.523754
C5	H19	1.096227
C5	H20	1.094045
C6	H21	1.095016
C6	C8	1.528044
C6	H22	1.095057
C7	H23	1.096246
C7	H24	1.094617
C7	C9	1.524792
C8	C10	1.524099
C8	H25	1.095312
C8	H26	1.093823
C9	H28	1.096019
C9	H27	1.095149
C9	C11	1.526049
C10	C12	1.525771
C10	H29	1.093055
C10	H30	1.095557
C11	H31	1.095193
C11	H32	1.096077
C11	C13	1.524248
C12	C14	1.525324
C12	H34	1.094288
C12	H33	1.095103
C13	H36	1.095047
C13	C15	1.521222
C13	H35	1.093409
C14	H37	1.099694
C14	H38	1.101265
C15	H41	1.092114
C15	H40	1.091278
C15	H39	1.092187

Solvation input


CPCM Dielectric	-0.02173811Eh
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	-677.23010733	Eh
Nuclear Repulsion	1153.67798049	Eh
Electronic Energy	-1830.90808782	Eh
One Electron Energy	-3206.15455986	Eh
Two Electron Energy	1375.24647204	Eh
Potential Energy	-1351.00769591	Eh
Kinetic Energy	673.77758858	Eh
Virial Ratio	2.00512412
Dispersion correction	-0.018395444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20003	-6.56395	0.63608
y	-12.36837	13.13357	0.76520
z	-0.46691	1.70295	1.23604
μ [Debye]			4.03332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23010733	Eh
Final Single Point Energy	-677.24850277
CPCM Dielectric	-0.02173811	Eh
Nuclear Repulsion	1153.67798049	Eh
Dispersion correction	-0.018395444	Eh

Report data

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