ametoctradin_CONF1494_octanol

Title:	ametoctradin_CONF1494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1494_octanol
N	-0.057485	-2.564934	1.730940
N	0.191026	-2.567299	-0.605224
N	0.753412	-0.970816	3.160259
N	-0.616969	-3.306023	2.700715
N	-0.978022	-4.231935	0.671744
C	0.024134	1.982321	-0.051196
C	0.953287	1.705352	1.122202
C	-0.913482	3.154906	0.208439
C	1.874339	0.497118	0.914532
C	-1.958947	3.366754	-0.884303
C	1.135219	-0.805675	0.755945
C	-1.402827	3.650490	-2.277457
C	0.872648	-1.434564	-0.478860
C	-0.538687	4.902973	-2.362373
C	0.636420	-1.416944	1.908883
C	1.369383	-0.875546	-1.786565
C	-0.272111	-3.122175	0.499958
C	-0.107928	5.222211	-3.785877
C	0.264092	-0.712453	-2.823141
C	-1.149190	-4.279345	1.997768
H	-0.576035	1.091386	-0.264776
H	0.623938	2.168642	-0.947908
H	1.578133	2.584316	1.307262
H	0.356134	1.565029	2.028765
H	-1.436883	2.984146	1.154981
H	-0.328611	4.068538	0.355544
H	2.568683	0.427826	1.758197
H	2.514588	0.678561	0.052254
H	-2.600183	2.480565	-0.933995
H	-2.613466	4.193932	-0.590707
H	-2.244961	3.754451	-2.969522
H	-0.830683	2.789272	-2.638827
H	0.350373	4.787889	-1.735488
H	-1.092107	5.752675	-1.949125
H	2.126314	-1.564419	-2.173784
H	1.871173	0.078414	-1.647523
H	0.473994	4.405306	-4.218037
H	-0.970860	5.387194	-4.434447
H	0.509800	6.120751	-3.827746
H	0.676283	-0.313188	-3.750342
H	-0.507152	-0.021467	-2.479312
H	-0.215965	-1.662180	-3.053326
H	0.472187	-1.560549	3.927878
H	1.366221	-0.202209	3.372373
H	-1.691692	-5.075744	2.485383

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	C17	1.368173
N1	C15	1.353163
N1	N4	1.342646
N2	C13	1.328030
N2	C17	1.320534
N3	C15	1.333664
N3	H43	1.008024
N3	H44	1.005626
N4	C20	1.313297
N5	C20	1.337866
N5	C17	1.326419
C6	C8	1.523644
C6	C7	1.522137
C6	H21	1.095255
C6	H22	1.094793
C7	C9	1.533393
C7	H24	1.094595
C7	H23	1.094193
C8	C10	1.527076
C8	H25	1.095011
C8	H26	1.094732
C9	C11	1.506226
C9	H27	1.094845
C9	H28	1.089203
C10	C12	1.526648
C10	H29	1.094981
C10	H30	1.094905
C11	C13	1.410386
C11	C15	1.397038
C12	C14	1.524028
C12	H32	1.095278
C12	H31	1.094966
C13	C16	1.506433
C14	C18	1.521128
C14	H34	1.095007
C14	H33	1.093918
C16	C19	1.524059
C16	H35	1.094271
C16	H36	1.086814
C18	H37	1.092121
C18	H38	1.092023
C18	H39	1.091199
C19	H41	1.091099
C19	H40	1.090420
C19	H42	1.088771
C20	H45	1.079967

Solvation input


CPCM Dielectric	-0.03054997Eh
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	-860.54248101	Eh
Nuclear Repulsion	1593.99490044	Eh
Electronic Energy	-2454.53738145	Eh
One Electron Energy	-4329.75410740	Eh
Two Electron Energy	1875.21672595	Eh
Potential Energy	-1717.12884892	Eh
Kinetic Energy	856.58636791	Eh
Virial Ratio	2.00461846
Dispersion correction	-0.020645323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35958	1.29127	1.65085
y	42.37697	-39.65877	2.71819
z	-19.93606	21.59907	1.66302
μ [Debye]			9.12202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54248101	Eh
CPCM Dielectric	-0.03054997	Eh
Nuclear Repulsion	1593.99490044	Eh
Dispersion correction	-0.020645323	Eh

Report data

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