ametoctradin_CONF376_water

Title:	ametoctradin_CONF376_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/240104
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF376_water
N	-0.354348	-2.669965	1.335537
N	0.818122	-3.238131	-0.626715
N	-0.299484	-0.626289	2.381533
N	-1.218698	-3.226440	2.200791
N	-0.657969	-4.691788	0.568917
C	1.173117	2.777747	-0.224754
C	0.621920	1.358557	-0.254915
C	0.236738	3.818943	-0.831286
C	1.586265	0.346312	0.366172
C	-1.049215	4.026289	-0.037142
C	1.030563	-1.050896	0.385221
C	-1.911844	5.182385	-0.534340
C	1.322716	-2.009336	-0.602906
C	-2.488550	4.981371	-1.931053
C	0.136283	-1.407349	1.392591
C	2.295301	-1.696780	-1.703321
C	-0.016032	-3.553664	0.351762
C	-3.417952	6.111774	-2.346856
C	3.733655	-1.981890	-1.275626
C	-1.347137	-4.424592	1.681967
H	2.127190	2.796723	-0.760647
H	1.401224	3.056566	0.809883
H	-0.336225	1.314935	0.269672
H	0.416193	1.066883	-1.289896
H	0.766380	4.774977	-0.894803
H	0.003809	3.534715	-1.862203
H	1.841012	0.663725	1.383077
H	2.533123	0.369676	-0.173723
H	-1.648177	3.110234	-0.042035
H	-0.785519	4.207266	1.010055
H	-1.326864	6.108589	-0.512676
H	-2.738846	5.332666	0.167021
H	-3.031411	4.031215	-1.962316
H	-1.680370	4.891902	-2.661908
H	2.201499	-0.658755	-2.024379
H	2.045842	-2.316737	-2.564909
H	-2.897347	7.071426	-2.354073
H	-3.823611	5.952284	-3.346811
H	-4.262481	6.203302	-1.660863
H	3.856650	-3.024883	-0.982603
H	4.035893	-1.360994	-0.431585
H	4.422547	-1.783882	-2.096882
H	-0.823528	-1.025469	3.144061
H	0.129161	0.270882	2.535299
H	-1.994477	-5.151630	2.148968

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	1.364989
N1	C15	1.355792
N1	N4	1.343663
N2	C13	1.328578
N2	C17	1.323930
N3	C15	1.333399
N3	H43	1.007678
N3	H44	1.006129
N4	C20	1.311962
N5	C20	1.336124
N5	C17	1.324600
C6	C8	1.526033
C6	C7	1.522770
C6	H22	1.095558
C6	H21	1.094439
C7	C9	1.529820
C7	H24	1.094798
C7	H23	1.093223
C8	C10	1.525560
C8	H25	1.094786
C8	H26	1.094455
C9	C11	1.503781
C9	H27	1.095328
C9	H28	1.090217
C10	C12	1.525743
C10	H30	1.094947
C10	H29	1.094503
C11	C13	1.407251
C11	C15	1.393409
C12	C14	1.524403
C12	H31	1.095685
C12	H32	1.094726
C13	C16	1.501508
C14	C18	1.521345
C14	H33	1.094747
C14	H34	1.093302
C16	C19	1.527440
C16	H35	1.090584
C16	H36	1.090372
C18	H39	1.091876
C18	H37	1.091794
C18	H38	1.090828
C19	H41	1.090534
C19	H40	1.090332
C19	H42	1.090065
C20	H45	1.079687

Solvation input


CPCM Dielectric	-0.03638665Eh
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	-860.53649259	Eh
Nuclear Repulsion	1541.19125448	Eh
Electronic Energy	-2401.72774707	Eh
One Electron Energy	-4223.80828088	Eh
Two Electron Energy	1822.08053381	Eh
Potential Energy	-1717.15685672	Eh
Kinetic Energy	856.62036414	Eh
Virial Ratio	2.00457160
Dispersion correction	-0.018584013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45176	0.33182	0.78358
y	46.53191	-43.05778	3.47413
z	-13.33044	14.64106	1.31062
μ [Debye]			9.64588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53649259	Eh
CPCM Dielectric	-0.03638665	Eh
Nuclear Repulsion	1541.19125448	Eh
Dispersion correction	-0.018584013	Eh

Report data

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