ametoctradin_CONF125_gas

Title:	ametoctradin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423679
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF125_gas
N	-0.794021	-1.309464	1.016839
N	0.065079	-1.772230	-1.124878
N	0.243779	-0.123874	2.673935
N	-1.903969	-1.519034	1.741152
N	-2.094808	-2.455018	-0.310143
C	1.714686	2.803273	0.878863
C	2.655682	1.753418	0.287818
C	0.235988	2.722513	0.497288
C	2.547747	0.323807	0.835792
C	-0.031725	2.735890	-1.002563
C	1.302941	-0.449791	0.487102
C	-1.516216	2.703632	-1.358356
C	1.132782	-1.087226	-0.768455
C	-2.201826	1.382804	-1.025113
C	0.283507	-0.596495	1.413514
C	2.242548	-1.087294	-1.784243
C	-0.909753	-1.872428	-0.230037
C	-3.660980	1.343853	-1.453277
C	3.137111	-2.313197	-1.600961
C	-2.635816	-2.209725	0.887857
H	2.088905	3.784809	0.572390
H	1.807863	2.792884	1.971811
H	2.551968	1.739449	-0.799562
H	3.680509	2.086063	0.475264
H	-0.226597	1.843291	0.944245
H	-0.273630	3.578971	0.950900
H	2.680795	0.351762	1.922179
H	3.417211	-0.235746	0.482974
H	0.429018	3.628222	-1.438964
H	0.455638	1.879471	-1.479375
H	-1.626243	2.892134	-2.430682
H	-2.034467	3.527686	-0.855163
H	-2.144222	1.184853	0.049278
H	-1.659945	0.568402	-1.514745
H	2.841170	-0.177927	-1.731300
H	1.788895	-1.115754	-2.774900
H	-3.763592	1.506375	-2.527438
H	-4.111074	0.378288	-1.222844
H	-4.245582	2.114262	-0.947001
H	2.553052	-3.227774	-1.693389
H	3.616295	-2.321224	-0.620885
H	3.923153	-2.335690	-2.355543
H	-0.625586	-0.210758	3.174733
H	0.864567	0.614414	2.945553
H	-3.621599	-2.553048	1.163464

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	N4	1.341840
N1	C17	1.372961
N1	C15	1.351570
N2	C17	1.327056
N2	C13	1.317671
N3	C15	1.346703
N3	H44	1.002109
N3	H43	1.007047
N4	C20	1.319381
N5	C17	1.322945
N5	C20	1.337184
C6	H21	1.094248
C6	H22	1.096962
C6	C7	1.528726
C6	C8	1.529271
C7	C9	1.534833
C7	H23	1.092404
C7	H24	1.093645
C8	H25	1.089397
C8	H26	1.094986
C8	C10	1.523615
C9	H27	1.094861
C9	C11	1.506513
C9	H28	1.092496
C10	C12	1.526874
C10	H29	1.094982
C10	H30	1.094681
C11	C15	1.385282
C11	C13	1.418344
C12	H31	1.094313
C12	C14	1.525024
C12	H32	1.095834
C13	C16	1.504462
C14	C18	1.521175
C14	H33	1.093992
C14	H34	1.093904
C16	C19	1.528618
C16	H36	1.089960
C16	H35	1.090000
C18	H39	1.091607
C18	H37	1.091222
C18	H38	1.089954
C19	H41	1.090977
C19	H40	1.089091
C19	H42	1.089845
C20	H45	1.079629

Total SCF energy

	Value	Units
Total Energy	-860.50797754	Eh
Nuclear Repulsion	1703.68466594	Eh
Electronic Energy	-2564.19264348	Eh
One Electron Energy	-4549.12607297	Eh
Two Electron Energy	1984.93342950	Eh
Potential Energy	-1717.10443311	Eh
Kinetic Energy	856.59645557	Eh
Virial Ratio	2.00456635
Dispersion correction	-0.025450232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06039	-6.66209	1.39829
y	21.23280	-19.82154	1.41127
z	-7.31725	8.46711	1.14986
μ [Debye]			5.83456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50797754	Eh
Final Single Point Energy	-860.53342777
Nuclear Repulsion	1703.68466594	Eh
Dispersion correction	-0.025450232	Eh

Report data

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