ametoctradin_CONF1197_water

Title:	ametoctradin_CONF1197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240964
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1197_water
N	-0.390990	-2.298486	1.256852
N	0.593425	-2.877196	-0.801637
N	0.155371	-0.489474	2.548850
N	-1.339147	-2.752457	2.094205
N	-1.149726	-4.101905	0.286394
C	0.343573	2.102478	0.317983
C	1.642991	1.533584	-0.232758
C	-0.139468	3.322050	-0.456527
C	2.173942	0.309175	0.519276
C	-1.407508	3.927589	0.131446
C	1.290741	-0.908462	0.427148
C	-1.875990	5.198709	-0.571448
C	1.358083	-1.799857	-0.661660
C	-2.211971	5.034383	-2.052063
C	0.363389	-1.183432	1.432198
C	2.384013	-1.608901	-1.742230
C	-0.276746	-3.112340	0.168208
C	-3.305431	4.011054	-2.322579
C	3.695128	-2.311481	-1.392891
C	-1.742037	-3.822640	1.451210
H	0.482995	2.374185	1.370590
H	-0.439443	1.337255	0.296849
H	1.506708	1.279268	-1.288438
H	2.413722	2.309449	-0.203835
H	0.650529	4.081345	-0.472292
H	-0.306524	3.035900	-1.499865
H	2.346189	0.577694	1.565501
H	3.165185	0.064359	0.135607
H	-2.205629	3.178398	0.122365
H	-1.231784	4.159288	1.186629
H	-1.103963	5.967593	-0.466550
H	-2.758401	5.584086	-0.050740
H	-1.313312	4.763288	-2.613028
H	-2.524662	6.005196	-2.445575
H	2.572331	-0.552281	-1.928669
H	1.987621	-2.026296	-2.668113
H	-4.211540	4.240821	-1.757768
H	-3.574614	3.991074	-3.379485
H	-2.996951	3.000572	-2.049687
H	3.544220	-3.382284	-1.255708
H	4.134064	-1.916425	-0.475989
H	4.423327	-2.177579	-2.192858
H	-0.584884	-0.750997	3.179434
H	0.605803	0.397253	2.693835
H	-2.524147	-4.441693	1.864066

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	1.364022
N1	C15	1.357637
N1	N4	1.343969
N2	C13	1.328516
N2	C17	1.324043
N3	C15	1.331075
N3	H43	1.006980
N3	H44	1.005084
N4	C20	1.311890
N5	C20	1.336270
N5	C17	1.324878
C6	C8	1.523335
C6	C7	1.521658
C6	H21	1.096013
C6	H22	1.095047
C7	C9	1.531875
C7	H23	1.094399
C7	H24	1.093997
C8	C10	1.523258
C8	H25	1.095843
C8	H26	1.094689
C9	C11	1.507041
C9	H27	1.093782
C9	H28	1.090733
C10	C12	1.526198
C10	H29	1.094699
C10	H30	1.094520
C11	C13	1.408766
C11	C15	1.394889
C12	C14	1.527124
C12	H32	1.094670
C12	H31	1.094629
C13	C16	1.502208
C14	C18	1.521853
C14	H33	1.093509
C14	H34	1.093209
C16	C19	1.527966
C16	H36	1.090231
C16	H35	1.089343
C18	H37	1.092171
C18	H39	1.091194
C18	H38	1.090829
C19	H41	1.090616
C19	H40	1.090051
C19	H42	1.090023
C20	H45	1.079524

Solvation input


CPCM Dielectric	-0.03604309Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.53561009	Eh
Nuclear Repulsion	1573.64549899	Eh
Electronic Energy	-2434.18110907	Eh
One Electron Energy	-4288.80137172	Eh
Two Electron Energy	1854.62026265	Eh
Potential Energy	-1717.15142812	Eh
Kinetic Energy	856.61581804	Eh
Virial Ratio	2.00457590
Dispersion correction	-0.019566970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93831	-0.60859	1.32971
y	38.95960	-35.70252	3.25708
z	-11.80754	13.32206	1.51452
μ [Debye]			9.73560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53561009	Eh
CPCM Dielectric	-0.03604309	Eh
Nuclear Repulsion	1573.64549899	Eh
Dispersion correction	-0.019566970	Eh

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