dodine_CONF545_octanol

Title:	dodine_CONF545_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401794
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_CONF545_octanol
N	-2.551761	3.775248	0.452693
N	-0.258370	3.561266	-0.151880
N	-1.760376	4.645499	-1.516349
C	-0.670685	-2.039261	-0.145349
C	0.007447	-2.987426	-1.128636
C	-2.052424	-1.598386	-0.615864
C	1.338991	-3.555260	-0.645225
C	-2.796394	-0.697944	0.366750
C	2.444209	-2.520761	-0.461759
C	-2.166425	0.677298	0.555950
C	3.777617	-3.145974	-0.068719
C	-2.969804	1.570029	1.492807
C	4.895724	-2.127747	0.117642
C	-2.411173	2.983285	1.648504
C	6.219924	-2.766484	0.509537
C	-1.562617	3.962487	-0.333692
H	-0.038088	-1.162881	0.019719
H	-0.764666	-2.534872	0.827993
H	0.158074	-2.473246	-2.084464
H	-0.671407	-3.820238	-1.339334
H	-2.658376	-2.490003	-0.807446
H	-1.961842	-1.083937	-1.579276
H	1.679847	-4.309055	-1.362490
H	1.181594	-4.088466	0.299056
H	-3.823964	-0.563692	0.013367
H	-2.875200	-1.204294	1.335345
H	2.569117	-1.955630	-1.392540
H	2.153807	-1.790711	0.300209
H	-1.148519	0.574844	0.946792
H	-2.073370	1.155515	-0.424079
H	4.075937	-3.873027	-0.832319
H	3.650638	-3.716419	0.858232
H	-3.014703	1.105389	2.483210
H	-4.003527	1.638053	1.138533
H	4.601588	-1.400683	0.881027
H	5.025742	-1.559075	-0.808537
H	-2.976950	3.479613	2.443139
H	-1.384088	2.914555	2.036968
H	7.004518	-2.018766	0.636373
H	6.134458	-3.314811	1.449840
H	6.561276	-3.471882	-0.251032
H	0.290119	3.449293	-0.989969
H	-0.103211	2.810647	0.500266
H	-0.983604	5.201334	-1.841484
H	-2.629876	5.153927	-1.543612

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	1.277445
N1	C14	1.441157
N2	H42	1.007855
N2	H43	1.006378
N2	C16	1.376624
N3	H44	1.008980
N3	C16	1.379961
N3	H45	1.007607
C4	H17	1.093375
C4	C5	1.525035
C4	C6	1.524781
C4	H18	1.096293
C5	H19	1.095754
C5	C7	1.526149
C5	H20	1.094903
C6	C8	1.526374
C6	H22	1.095913
C6	H21	1.094926
C7	H23	1.094924
C7	C9	1.524911
C7	H24	1.095787
C8	C10	1.524450
C8	H26	1.095800
C8	H25	1.094899
C9	C11	1.524253
C9	H27	1.096051
C9	H28	1.094487
C10	H30	1.094444
C10	H29	1.095165
C10	C12	1.523183
C11	H32	1.095796
C11	H31	1.095758
C11	C13	1.523706
C12	H34	1.094861
C12	C14	1.527613
C12	H33	1.094899
C13	H35	1.094484
C13	H36	1.094578
C13	C15	1.521536
C14	H38	1.100242
C14	H37	1.094482
C15	H41	1.092050
C15	H40	1.091850
C15	H39	1.091218

Solvation input


CPCM Dielectric	-0.02313725Eh
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	-677.23017859	Eh
Nuclear Repulsion	1092.98339464	Eh
Electronic Energy	-1770.21357323	Eh
One Electron Energy	-3083.81583048	Eh
Two Electron Energy	1313.60225725	Eh
Potential Energy	-1351.01410154	Eh
Kinetic Energy	673.78392295	Eh
Virial Ratio	2.00511478
Dispersion correction	-0.016290098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23397	-11.84591	1.38806
y	-18.23483	18.14157	-0.09326
z	0.92067	-1.41502	-0.49435
μ [Debye]			3.75274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23017859	Eh
Final Single Point Energy	-677.24646869
CPCM Dielectric	-0.02313725	Eh
Nuclear Repulsion	1092.98339464	Eh
Dispersion correction	-0.016290098	Eh

Report data

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