ametoctradin_CONF1126_octanol

Title:	ametoctradin_CONF1126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1126_octanol
N	0.201627	-2.907748	1.767398
N	0.592038	-2.928493	-0.554409
N	-0.454310	-1.088943	2.999496
N	0.259793	-3.739192	2.819620
N	0.848493	-4.808021	0.918947
C	0.480827	2.920097	0.747250
C	0.757571	1.426268	0.887273
C	0.345103	3.388262	-0.697487
C	-0.451038	0.546423	0.554719
C	0.077381	4.884080	-0.812568
C	-0.127440	-0.921570	0.590252
C	0.156176	5.423550	-2.239030
C	0.262010	-1.643217	-0.554422
C	-0.791475	4.765890	-3.239593
C	-0.146243	-1.598651	1.808701
C	0.285078	-0.982637	-1.903928
C	0.559428	-3.550697	0.613176
C	-2.261874	4.881794	-2.866514
C	-1.077994	-1.056051	-2.589071
C	0.653637	-4.850804	2.242000
H	1.296579	3.475592	1.219820
H	-0.423823	3.179356	1.308758
H	1.594750	1.149169	0.238537
H	1.085362	1.210870	1.908346
H	1.266658	3.141184	-1.237274
H	-0.455062	2.833651	-1.196454
H	-0.848467	0.810570	-0.424751
H	-1.264792	0.773297	1.251422
H	-0.900743	5.112372	-0.376991
H	0.805944	5.425305	-0.200113
H	1.183242	5.312967	-2.601500
H	-0.041026	6.500359	-2.220126
H	-0.530047	3.711248	-3.365459
H	-0.633487	5.226932	-4.218575
H	1.024452	-1.497149	-2.518495
H	0.607079	0.056825	-1.825784
H	-2.494440	4.352769	-1.940725
H	-2.557036	5.924554	-2.730036
H	-2.900200	4.461363	-3.645302
H	-1.390185	-2.091663	-2.727716
H	-1.038008	-0.585894	-3.572068
H	-1.852322	-0.550029	-2.010878
H	-0.504411	-1.681364	3.812482
H	-0.762579	-0.136902	3.090773
H	0.804062	-5.748552	2.822975

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	1.368807
N1	C15	1.355158
N1	N4	1.342331
N2	C13	1.326971
N2	C17	1.323426
N3	C15	1.331428
N3	H43	1.007184
N3	H44	1.004860
N4	C20	1.313179
N5	C20	1.338009
N5	C17	1.325865
C6	C7	1.525686
C6	C8	1.524751
C6	H22	1.095855
C6	H21	1.094234
C7	C9	1.531488
C7	H23	1.094765
C7	H24	1.093816
C8	C10	1.523939
C8	H25	1.096212
C8	H26	1.093995
C9	C11	1.503656
C9	H28	1.095017
C9	H27	1.089534
C10	C12	1.527099
C10	H30	1.094911
C10	H29	1.094793
C11	C13	1.408092
C11	C15	1.394062
C12	C14	1.526986
C12	H32	1.094881
C12	H31	1.094750
C13	C16	1.502686
C14	C18	1.521412
C14	H33	1.093827
C14	H34	1.093584
C16	C19	1.527343
C16	H36	1.090996
C16	H35	1.090454
C18	H38	1.092289
C18	H37	1.091348
C18	H39	1.091207
C19	H42	1.090848
C19	H40	1.090494
C19	H41	1.090380
C20	H45	1.079866

Solvation input


CPCM Dielectric	-0.03135218Eh
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	-860.54439552	Eh
Nuclear Repulsion	1561.10055742	Eh
Electronic Energy	-2421.64495295	Eh
One Electron Energy	-4263.63902488	Eh
Two Electron Energy	1841.99407193	Eh
Potential Energy	-1717.13158665	Eh
Kinetic Energy	856.58719112	Eh
Virial Ratio	2.00461973
Dispersion correction	-0.019678866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02039	6.93310	-1.08729
y	47.35615	-44.11696	3.23918
z	-19.84550	21.12461	1.27911
μ [Debye]			9.27343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54439552	Eh
CPCM Dielectric	-0.03135218	Eh
Nuclear Repulsion	1561.10055742	Eh
Dispersion correction	-0.019678866	Eh

Report data

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