ametoctradin_CONF300_octanol

Title:	ametoctradin_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241790
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF300_octanol
N	-0.299305	-3.204928	1.297964
N	1.854800	-3.241381	0.351777
N	-1.977679	-1.741863	0.744666
N	-1.024799	-3.870913	2.210607
N	1.060039	-4.727988	2.062076
C	-0.654686	2.102576	-1.147057
C	-0.239301	0.899486	-0.310090
C	-0.734882	3.390569	-0.336806
C	-0.192036	-0.395641	-1.128460
C	-1.157506	4.601309	-1.161146
C	0.207027	-1.605364	-0.327163
C	-1.256491	5.875863	-0.330026
C	1.479909	-2.209754	-0.393976
C	-1.737309	7.101991	-1.102622
C	-0.724038	-2.156602	0.552677
C	2.538365	-1.705325	-1.334916
C	0.963641	-3.723531	1.202347
C	-0.787569	7.560366	-2.200483
C	3.308944	-0.515354	-0.767402
C	-0.152908	-4.761510	2.625361
H	-1.627545	1.904428	-1.610177
H	0.053899	2.232861	-1.972275
H	0.744354	1.082091	0.131123
H	-0.929730	0.789569	0.531313
H	-1.439518	3.252724	0.490670
H	0.238368	3.589445	0.124933
H	0.494782	-0.258966	-1.963662
H	-1.170718	-0.561708	-1.593526
H	-0.446867	4.740448	-1.981789
H	-2.127628	4.400667	-1.629857
H	-0.281136	6.092746	0.119621
H	-1.939999	5.697361	0.506389
H	-1.884007	7.924414	-0.396960
H	-2.722373	6.896721	-1.533551
H	2.107423	-1.439933	-2.301462
H	3.233065	-2.526049	-1.515906
H	-1.148311	8.473956	-2.676139
H	0.206771	7.771465	-1.800771
H	-0.674095	6.812895	-2.987013
H	4.115259	-0.229646	-1.443709
H	3.755314	-0.760048	0.197284
H	2.671827	0.358118	-0.628215
H	-2.609283	-2.297717	1.299367
H	-2.388149	-1.069167	0.119708
H	-0.420663	-5.478100	3.387519

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	1.368621
N1	C15	1.354562
N1	N4	1.342682
N2	C13	1.327006
N2	C17	1.322914
N3	C15	1.334348
N3	H43	1.007765
N3	H44	1.005772
N4	C20	1.313536
N5	C20	1.337780
N5	C17	1.325655
C6	C8	1.523766
C6	C7	1.523313
C6	H21	1.095535
C6	H22	1.095469
C7	C9	1.532748
C7	H24	1.093953
C7	H23	1.093431
C8	C10	1.524480
C8	H25	1.095550
C8	H26	1.095431
C9	C11	1.504911
C9	H28	1.096213
C9	H27	1.089936
C10	C12	1.524810
C10	H30	1.095940
C10	H29	1.094451
C11	C13	1.410666
C11	C15	1.394584
C12	C14	1.526919
C12	H31	1.095691
C12	H32	1.094822
C13	C16	1.503378
C14	C18	1.522305
C14	H34	1.094617
C14	H33	1.093553
C16	C19	1.527054
C16	H35	1.091034
C16	H36	1.090391
C18	H38	1.092266
C18	H37	1.091343
C18	H39	1.090971
C19	H41	1.090752
C19	H40	1.090488
C19	H42	1.090066
C20	H45	1.079851

Solvation input


CPCM Dielectric	-0.03120661Eh
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	-860.54587577	Eh
Nuclear Repulsion	1519.00987268	Eh
Electronic Energy	-2379.55574845	Eh
One Electron Energy	-4179.49039363	Eh
Two Electron Energy	1799.93464518	Eh
Potential Energy	-1717.12000525	Eh
Kinetic Energy	856.57412948	Eh
Virial Ratio	2.00463678
Dispersion correction	-0.018356117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99189	1.78776	-2.20413
y	54.06542	-51.54729	2.51813
z	-17.91818	16.50774	-1.41044
μ [Debye]			9.23077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54587577	Eh
CPCM Dielectric	-0.03120661	Eh
Nuclear Repulsion	1519.00987268	Eh
Dispersion correction	-0.018356117	Eh

Report data

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