dodine_CONF1547_octanol

Title:	dodine_CONF1547_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401865
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_CONF1547_octanol
N	-1.892565	3.855734	0.737137
N	-3.332808	5.354817	1.862750
N	-1.042972	5.612649	1.953498
C	-0.057414	-2.409218	-0.975220
C	0.614470	-3.556332	-0.223762
C	-0.601187	-1.306343	-0.075179
C	1.809647	-3.154979	0.639051
C	-1.330458	-0.211210	-0.843651
C	2.939759	-2.450257	-0.109457
C	-1.842533	0.910035	0.051473
C	3.550691	-3.239203	-1.264987
C	-2.562579	2.011898	-0.714194
C	4.163844	-4.574413	-0.859649
C	-3.022863	3.165997	0.165348
C	4.867518	-5.270830	-2.014800
C	-2.106703	4.877864	1.473881
H	-0.879039	-2.819422	-1.571596
H	0.641375	-1.974152	-1.697552
H	0.924118	-4.318591	-0.945516
H	-0.127979	-4.043412	0.417113
H	0.216535	-0.852962	0.494536
H	-1.278763	-1.744273	0.666782
H	2.198749	-4.050036	1.133309
H	1.472889	-2.503176	1.450498
H	-0.656134	0.209262	-1.598238
H	-2.167465	-0.649926	-1.398632
H	2.582822	-1.488205	-0.490119
H	3.730607	-2.206051	0.607468
H	-2.521413	0.492934	0.804395
H	-1.003999	1.341347	0.605730
H	4.325277	-2.622116	-1.732326
H	2.799966	-3.409077	-2.044208
H	-3.435118	1.590126	-1.223691
H	-1.908467	2.404679	-1.499903
H	3.389816	-5.236183	-0.460382
H	4.874757	-4.414172	-0.042295
H	-3.647184	3.834775	-0.447467
H	-3.696003	2.762884	0.938174
H	5.293944	-6.227335	-1.708023
H	4.178381	-5.469296	-2.838463
H	5.682619	-4.661326	-2.410762
H	-3.384476	6.325262	2.130309
H	-4.130249	5.055359	1.325808
H	-1.171447	6.042251	2.857314
H	-0.161885	5.128139	1.884538

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	1.278044
N1	C14	1.442308
N2	C16	1.371873
N2	H42	1.007979
N2	H43	1.006923
N3	H45	1.007879
N3	C16	1.378936
N3	H44	1.008934
C4	H18	1.095149
C4	C5	1.527085
C4	H17	1.094988
C4	C6	1.523843
C5	H20	1.095079
C5	H19	1.094463
C5	C7	1.527736
C6	H22	1.096083
C6	C8	1.523713
C6	H21	1.094897
C7	C9	1.527760
C7	H24	1.093938
C7	H23	1.093992
C8	H25	1.095861
C8	H26	1.095927
C8	C10	1.523371
C9	H28	1.095015
C9	H27	1.094464
C9	C11	1.526736
C10	C12	1.522765
C10	H29	1.096240
C10	H30	1.093787
C11	H32	1.095276
C11	H31	1.095073
C11	C13	1.524153
C12	H34	1.095207
C12	H33	1.094899
C12	C14	1.522301
C13	H36	1.095053
C13	H35	1.093834
C13	C15	1.521357
C14	H37	1.101173
C14	H38	1.101307
C15	H41	1.092095
C15	H39	1.091262
C15	H40	1.092117

Solvation input


CPCM Dielectric	-0.02280560Eh
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	-677.23088490	Eh
Nuclear Repulsion	1073.40196356	Eh
Electronic Energy	-1750.63284846	Eh
One Electron Energy	-3045.49271461	Eh
Two Electron Energy	1294.85986615	Eh
Potential Energy	-1351.01465968	Eh
Kinetic Energy	673.78377478	Eh
Virial Ratio	2.00511605
Dispersion correction	-0.016287948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16841	-12.03314	-0.86472
y	-22.12208	23.23552	1.11344
z	-6.33207	7.19980	0.86773
μ [Debye]			4.20777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2308849	Eh
Final Single Point Energy	-677.24717285
CPCM Dielectric	-0.0228056	Eh
Nuclear Repulsion	1073.40196356	Eh
Dispersion correction	-0.016287948	Eh

Report data

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