ametoctradin_CONF442_gas

Title:	ametoctradin_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423590
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_CONF442_gas
N	-0.146270	-2.291203	-0.420728
N	-0.987148	-0.890198	1.274632
N	1.946641	-2.194873	-1.336466
N	-0.537220	-3.325540	-1.180783
N	-2.196889	-2.681737	0.216999
C	1.774654	2.192666	-0.994107
C	2.787614	1.055694	-0.840506
C	0.516863	1.832297	-1.781112
C	2.564822	0.119779	0.358571
C	-0.444249	3.007096	-1.957693
C	1.250190	-0.612322	0.391429
C	-1.182702	3.439708	-0.691358
C	0.178790	-0.273217	1.253929
C	-2.202729	2.422901	-0.192658
C	1.058321	-1.682835	-0.469809
C	0.318271	0.820850	2.277872
C	-1.151959	-1.899212	0.429792
C	-2.961963	2.895859	1.037849
C	0.953075	0.297214	3.565020
C	-1.770035	-3.505263	-0.745972
H	2.264490	3.024101	-1.510133
H	1.512788	2.582052	-0.005808
H	2.820849	0.486908	-1.776529
H	3.787719	1.481903	-0.726024
H	0.823853	1.477446	-2.770345
H	-0.002954	0.992810	-1.315616
H	2.683391	0.703023	1.271614
H	3.385797	-0.606191	0.392736
H	0.111835	3.859645	-2.361300
H	-1.185431	2.747348	-2.719597
H	-1.697418	4.384271	-0.893515
H	-0.467839	3.663364	0.108081
H	-1.718351	1.472161	0.038755
H	-2.913336	2.205009	-0.996196
H	-0.682682	1.193460	2.494523
H	0.892685	1.662806	1.889690
H	-3.671231	2.141294	1.376780
H	-2.283462	3.102973	1.867827
H	-3.519735	3.812354	0.837023
H	1.011088	1.084686	4.316263
H	1.963251	-0.078799	3.397243
H	0.359771	-0.517915	3.977556
H	1.644292	-2.924342	-1.959916
H	2.802381	-1.714420	-1.534421
H	-2.389245	-4.285948	-1.161374

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	1.341782
N1	C17	1.374209
N1	C15	1.350393
N2	C13	1.319282
N2	C17	1.326283
N3	H44	1.001155
N3	C15	1.342531
N3	H43	1.006096
N4	C20	1.319543
N5	C17	1.322689
N5	C20	1.337054
C6	H21	1.094306
C6	C7	1.530486
C6	C8	1.526853
C6	H22	1.094043
C7	H24	1.093147
C7	C9	1.537322
C7	H23	1.095792
C8	H25	1.094872
C8	H26	1.091620
C8	C10	1.528094
C9	H27	1.089899
C9	C11	1.505094
C9	H28	1.096449
C10	C12	1.528421
C10	H29	1.094974
C10	H30	1.094220
C11	C13	1.416614
C11	C15	1.387279
C12	C14	1.524157
C12	H31	1.094532
C12	H32	1.095515
C13	C16	1.504957
C14	H34	1.094583
C14	C18	1.521273
C14	H33	1.091824
C16	H36	1.090654
C16	C19	1.527717
C16	H35	1.089809
C18	H38	1.091844
C18	H39	1.091514
C18	H37	1.089635
C19	H42	1.089326
C19	H41	1.090867
C19	H40	1.089882
C20	H45	1.079560

Total SCF energy

	Value	Units
Total Energy	-860.50738228	Eh
Nuclear Repulsion	1677.66532650	Eh
Electronic Energy	-2538.17270878	Eh
One Electron Energy	-4497.17154030	Eh
Two Electron Energy	1958.99883151	Eh
Potential Energy	-1717.10350814	Eh
Kinetic Energy	856.59612586	Eh
Virial Ratio	2.00456604
Dispersion correction	-0.024121308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26882	-3.11818	2.15063
y	30.40642	-29.82228	0.58414
z	1.94530	-2.68442	-0.73912
μ [Debye]			5.96794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50738228	Eh
Final Single Point Energy	-860.53150359
Nuclear Repulsion	1677.6653265	Eh
Dispersion correction	-0.024121308	Eh

Report data

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