ametoctradin_CONF28_gas

Title:	ametoctradin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423613
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_CONF28_gas
N	-0.306707	-3.328474	1.072693
N	1.978344	-2.771410	1.214479
N	-1.888557	-2.252451	-0.183738
N	-1.175099	-4.217905	1.577180
N	0.907988	-4.584231	2.381356
C	-0.476152	2.088791	-1.322125
C	-0.222609	0.919225	-0.380542
C	-0.853138	3.370026	-0.589690
C	0.186061	-0.363599	-1.107777
C	-1.089204	4.553524	-1.519321
C	0.444272	-1.514662	-0.175501
C	-1.457038	5.831912	-0.777291
C	1.719818	-1.787223	0.377568
C	-1.684689	7.023663	-1.698725
C	-0.606487	-2.329323	0.213937
C	2.912764	-0.958529	-0.013305
C	0.959296	-3.546748	1.562617
C	-2.057264	8.292080	-0.944736
C	3.600985	-1.521878	-1.255554
C	-0.381328	-4.936255	2.348284
H	-1.268776	1.825828	-2.031545
H	0.419326	2.266152	-1.927645
H	0.561434	1.186911	0.334221
H	-1.115773	0.732367	0.225595
H	-1.752630	3.194880	0.010364
H	-0.062424	3.623250	0.124431
H	1.072233	-0.166901	-1.713802
H	-0.583653	-0.634646	-1.839216
H	-0.189926	4.727730	-2.119990
H	-1.882650	4.304875	-2.232385
H	-0.666056	6.075775	-0.059762
H	-2.359108	5.658934	-0.180243
H	-2.471517	6.780209	-2.418978
H	-0.781234	7.201161	-2.289899
H	3.610460	-0.973128	0.823642
H	2.633823	0.083809	-0.177998
H	-2.975234	8.156666	-0.370690
H	-1.272699	8.579830	-0.242975
H	-2.214629	9.130848	-1.622915
H	4.479646	-0.930619	-1.512954
H	2.937450	-1.526371	-2.121543
H	3.924111	-2.547035	-1.079457
H	-2.560071	-2.857204	0.258844
H	-2.221541	-1.441096	-0.666608
H	-0.773420	-5.765625	2.917379

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	1.351160
N1	N4	1.341529
N2	C17	1.326954
N2	C13	1.317528
N3	H44	1.001169
N3	H43	1.006249
N3	C15	1.344529
N4	C20	1.319356
N5	C17	1.322625
N5	C20	1.336918
C6	H22	1.095442
C6	C7	1.522743
C6	C8	1.523201
C6	H21	1.095755
C7	C9	1.530202
C7	H23	1.094196
C7	H24	1.095472
C8	C10	1.523354
C8	H25	1.095366
C8	H26	1.095135
C9	H28	1.095869
C9	H27	1.091447
C9	C11	1.503582
C10	C12	1.523216
C10	H30	1.095374
C10	H29	1.095378
C11	C13	1.416754
C11	C15	1.385435
C12	H32	1.095499
C12	H31	1.095431
C12	C14	1.523527
C13	C16	1.504206
C14	C18	1.521904
C14	H34	1.094177
C14	H33	1.094136
C16	H36	1.091513
C16	H35	1.089712
C16	C19	1.527807
C18	H39	1.090056
C18	H38	1.091243
C18	H37	1.091116
C19	H41	1.090979
C19	H42	1.089205
C19	H40	1.089902
C20	H45	1.079565

Total SCF energy

	Value	Units
Total Energy	-860.51485002	Eh
Nuclear Repulsion	1507.14669593	Eh
Electronic Energy	-2367.66154594	Eh
One Electron Energy	-4155.82127672	Eh
Two Electron Energy	1788.15973078	Eh
Potential Energy	-1717.11330223	Eh
Kinetic Energy	856.59845222	Eh
Virial Ratio	2.00457203
Dispersion correction	-0.017791759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14209	3.88509	-1.25700
y	53.21753	-51.50695	1.71058
z	-18.76832	17.39529	-1.37303
μ [Debye]			6.42595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51485002	Eh
Final Single Point Energy	-860.53264177
Nuclear Repulsion	1507.14669593	Eh
Dispersion correction	-0.017791759	Eh

Report data

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