ametoctradin_CONF1110_gas

Title:	ametoctradin_CONF1110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1110_gas
N	-0.141414	-3.112969	1.551228
N	0.970808	-3.252620	-0.521162
N	-0.743361	-1.189465	2.637522
N	-0.651459	-3.919503	2.494137
N	0.277249	-5.126803	0.820295
C	-0.959645	2.458456	-0.249149
C	-0.903375	0.935435	-0.175411
C	0.024024	3.067873	-1.243032
C	0.396060	0.379850	0.416056
C	-0.052301	4.589711	-1.341954
C	0.411514	-1.121778	0.482826
C	-1.371318	5.112368	-1.903516
C	0.956936	-1.935221	-0.540360
C	-1.381436	6.616107	-2.165041
C	-0.171695	-1.762572	1.563907
C	1.622159	-1.312750	-1.737159
C	0.420690	-3.843977	0.531375
C	-1.243089	7.464160	-0.907852
C	3.108487	-1.067216	-1.483478
C	-0.364089	-5.105809	1.993291
H	-0.779234	2.882934	0.745481
H	-1.977652	2.749673	-0.518971
H	-1.750541	0.571114	0.414383
H	-1.047658	0.514410	-1.175287
H	1.045770	2.790320	-0.968978
H	-0.151573	2.632401	-2.233282
H	0.555521	0.804093	1.414429
H	1.249830	0.731027	-0.163250
H	0.135097	5.021433	-0.353833
H	0.763935	4.940430	-1.981560
H	-2.194822	4.867617	-1.225452
H	-1.587003	4.588020	-2.840242
H	-2.314831	6.878167	-2.669701
H	-0.580406	6.867647	-2.866875
H	1.129415	-0.382105	-2.025314
H	1.508902	-2.004553	-2.571552
H	-1.325506	8.526541	-1.138093
H	-2.023354	7.223847	-0.183096
H	-0.281387	7.315301	-0.415975
H	3.588977	-0.651555	-2.369014
H	3.610504	-2.001251	-1.234547
H	3.271726	-0.372168	-0.658694
H	-1.211471	-1.784294	3.300653
H	-0.969547	-0.213900	2.629176
H	-0.643080	-6.005656	2.520563

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	1.374930
N1	C15	1.350796
N1	N4	1.341537
N2	C17	1.326713
N2	C13	1.317612
N3	C15	1.344583
N3	H43	1.006326
N3	H44	1.001477
N4	C20	1.319375
N5	C20	1.337040
N5	C17	1.322759
C6	C7	1.525843
C6	C8	1.525384
C6	H21	1.096366
C6	H22	1.092680
C7	C9	1.532005
C7	H23	1.094658
C7	H24	1.094455
C8	C10	1.526958
C8	H26	1.095931
C8	H25	1.093666
C9	C11	1.503191
C9	H27	1.096430
C9	H28	1.089883
C10	C12	1.525886
C10	H30	1.094688
C10	H29	1.094479
C11	C13	1.416363
C11	C15	1.385455
C12	C14	1.526345
C12	H32	1.094950
C12	H31	1.094455
C13	C16	1.504101
C14	C18	1.522780
C14	H34	1.094300
C14	H33	1.092970
C16	C19	1.527682
C16	H35	1.091755
C16	H36	1.089784
C18	H38	1.091712
C18	H39	1.090400
C18	H37	1.090164
C19	H42	1.090875
C19	H40	1.089871
C19	H41	1.089224
C20	H45	1.079619

Total SCF energy

	Value	Units
Total Energy	-860.51118061	Eh
Nuclear Repulsion	1535.57623979	Eh
Electronic Energy	-2396.08742041	Eh
One Electron Energy	-4212.66789492	Eh
Two Electron Energy	1816.58047451	Eh
Potential Energy	-1717.10822640	Eh
Kinetic Energy	856.59704579	Eh
Virial Ratio	2.00456940
Dispersion correction	-0.019043806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84826	1.27317	-0.57510
y	53.05397	-50.62572	2.42825
z	-15.49832	16.00321	0.50489
μ [Debye]			6.47138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51118061	Eh
Nuclear Repulsion	1535.57623979	Eh
Dispersion correction	-0.019043806	Eh

Report data

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