ametoctradin_CONF1085_water

Title:	ametoctradin_CONF1085_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/241072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1085_water
N	-0.762003	-2.652271	0.584464
N	1.533338	-3.174537	0.552527
N	-1.656894	-0.548358	0.410687
N	-1.945580	-3.277427	0.701885
N	-0.239719	-4.764216	0.777539
C	1.296266	2.401208	-1.673192
C	0.759173	1.006644	-1.370170
C	0.741489	3.518220	-0.794603
C	1.026867	0.563118	0.072929
C	-0.772043	3.677923	-0.866365
C	0.752735	-0.896434	0.311020
C	-1.265635	4.910281	-0.120142
C	1.763191	-1.873746	0.397537
C	-2.770652	5.121978	-0.215894
C	-0.572022	-1.319011	0.423954
C	3.216192	-1.498598	0.310076
C	0.266029	-3.547497	0.633528
C	-3.233730	6.378503	0.505198
C	3.694018	-1.297751	-1.125607
C	-1.554001	-4.524820	0.810403
H	1.086151	2.636148	-2.721159
H	2.386988	2.384616	-1.579546
H	-0.311209	0.962399	-1.588666
H	1.227814	0.295354	-2.054135
H	1.041329	3.363238	0.246923
H	1.211371	4.458814	-1.098993
H	0.432095	1.169456	0.763961
H	2.064190	0.788470	0.322902
H	-1.080548	3.742638	-1.916037
H	-1.265241	2.786940	-0.460634
H	-0.753619	5.795931	-0.512760
H	-0.975731	4.837783	0.933981
H	-3.288669	4.249933	0.194804
H	-3.061521	5.178158	-1.269403
H	3.793507	-2.301406	0.768002
H	3.417217	-0.598324	0.892744
H	-2.982054	6.342538	1.566942
H	-2.761495	7.269942	0.087658
H	-4.313518	6.513196	0.428432
H	3.496244	-2.180407	-1.734388
H	4.768990	-1.117252	-1.142206
H	3.212037	-0.446267	-1.604715
H	-2.574888	-0.961488	0.443813
H	-1.588648	0.440014	0.229917
H	-2.281345	-5.314622	0.922451

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	1.364070
N1	C15	1.356259
N1	N4	1.343675
N2	C13	1.330004
N2	C17	1.323530
N3	C15	1.330800
N3	H43	1.007217
N3	H44	1.007082
N4	C20	1.311907
N5	C20	1.336311
N5	C17	1.325491
C6	C8	1.525586
C6	C7	1.524828
C6	H22	1.094860
C6	H21	1.094340
C7	C9	1.533268
C7	H23	1.093351
C7	H24	1.092413
C8	C10	1.523625
C8	H25	1.094852
C8	H26	1.094605
C9	C11	1.504037
C9	H27	1.094954
C9	H28	1.090554
C10	C12	1.522888
C10	H30	1.096227
C10	H29	1.095981
C11	C13	1.408419
C11	C15	1.395101
C12	C14	1.522846
C12	H31	1.095758
C12	H32	1.095662
C13	C16	1.503196
C14	C18	1.520944
C14	H34	1.094368
C14	H33	1.094293
C16	C19	1.526382
C16	H36	1.091057
C16	H35	1.089720
C18	H38	1.091792
C18	H37	1.091758
C18	H39	1.090861
C19	H40	1.090326
C19	H41	1.090147
C19	H42	1.089438
C20	H45	1.079524

Solvation input


CPCM Dielectric	-0.03723821Eh
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	-860.53577712	Eh
Nuclear Repulsion	1562.46825328	Eh
Electronic Energy	-2423.00403039	Eh
One Electron Energy	-4265.92061505	Eh
Two Electron Energy	1842.91658465	Eh
Potential Energy	-1717.14888807	Eh
Kinetic Energy	856.61311095	Eh
Virial Ratio	2.00457927
Dispersion correction	-0.019717803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98855	-1.79876	-0.81021
y	47.07788	-43.35658	3.72129
z	-9.25226	8.68580	-0.56646
μ [Debye]			9.78686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.53577712	Eh
CPCM Dielectric	-0.03723821	Eh
Nuclear Repulsion	1562.46825328	Eh
Dispersion correction	-0.019717803	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License