ametoctradin_CONF233_gas

Title:	ametoctradin_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423619
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_CONF233_gas
N	0.624828	-2.828962	0.446682
N	-1.255012	-1.466308	0.833046
N	2.815756	-2.172222	0.559067
N	0.920993	-4.097403	0.127315
N	-1.319472	-3.796082	0.230821
C	1.613025	1.806871	-0.994272
C	2.584904	1.090743	-0.059893
C	1.253391	3.220819	-0.547226
C	1.948302	0.548111	1.229941
C	0.240522	3.917115	-1.453594
C	0.997260	-0.597034	1.000901
C	-1.169826	3.343397	-1.375203
C	-0.417330	-0.481503	1.073105
C	-2.154772	4.027815	-2.314083
C	1.516534	-1.840880	0.682518
C	-1.039970	0.831445	1.472913
C	-0.733922	-2.644477	0.513515
C	-3.556901	3.443454	-2.218342
C	-2.552483	0.880528	1.348375
C	-0.286304	-4.616750	0.012160
H	0.715624	1.193596	-1.118142
H	2.062268	1.868733	-1.989667
H	3.051513	0.264851	-0.602843
H	3.397814	1.773041	0.208457
H	0.871286	3.216755	0.479809
H	2.171914	3.814998	-0.515697
H	1.445558	1.355217	1.762838
H	2.745647	0.233582	1.914542
H	0.202938	4.979555	-1.194959
H	0.594777	3.873996	-2.489387
H	-1.537953	3.428840	-0.346532
H	-1.156685	2.272014	-1.599495
H	-1.791640	3.944456	-3.342820
H	-2.185459	5.098853	-2.092033
H	-0.602433	1.633252	0.875478
H	-0.745866	1.049562	2.505864
H	-3.560532	2.381697	-2.469972
H	-3.957303	3.539422	-1.207708
H	-4.248819	3.944238	-2.895583
H	-3.034483	0.130258	1.971097
H	-2.872291	0.704678	0.322390
H	-2.915032	1.863189	1.651497
H	3.042935	-3.148241	0.462153
H	3.520213	-1.560043	0.924563
H	-0.413624	-5.657104	-0.246423

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	1.341138
N1	C15	1.351689
N1	C17	1.372845
N2	C17	1.327297
N2	C13	1.314983
N3	H44	1.002302
N3	C15	1.346479
N3	H43	1.006785
N4	C20	1.319298
N5	C20	1.337440
N5	C17	1.322490
C6	H21	1.093974
C6	C8	1.525921
C6	H22	1.093827
C6	C7	1.526582
C7	H23	1.092985
C7	C9	1.537330
C7	H24	1.094699
C8	H26	1.094407
C8	H25	1.095820
C8	C10	1.527166
C9	H28	1.096980
C9	C11	1.506087
C9	H27	1.090023
C10	H30	1.095547
C10	H29	1.094113
C10	C12	1.524591
C11	C15	1.384979
C11	C13	1.421135
C12	H32	1.094688
C12	H31	1.095893
C12	C14	1.523168
C13	C16	1.507103
C14	H34	1.094244
C14	C18	1.522041
C14	H33	1.094127
C16	H35	1.091449
C16	H36	1.095929
C16	C19	1.518425
C18	H39	1.090042
C18	H37	1.091173
C18	H38	1.091289
C19	H42	1.090389
C19	H40	1.087663
C19	H41	1.088965
C20	H45	1.079542

Total SCF energy

	Value	Units
Total Energy	-860.51073280	Eh
Nuclear Repulsion	1615.51387392	Eh
Electronic Energy	-2476.02460672	Eh
One Electron Energy	-4372.86088947	Eh
Two Electron Energy	1896.83628274	Eh
Potential Energy	-1717.10492649	Eh
Kinetic Energy	856.59419369	Eh
Virial Ratio	2.00457222
Dispersion correction	-0.021693703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75582	6.76437	2.00855
y	39.79440	-38.58281	1.21159
z	-8.64106	8.94680	0.30574
μ [Debye]			6.01269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5107328	Eh
Final Single Point Energy	-860.53242651
Nuclear Repulsion	1615.51387392	Eh
Dispersion correction	-0.021693703	Eh

Report data

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