ametoctradin_CONF1483_gas

Title:	ametoctradin_CONF1483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423666
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_CONF1483_gas
N	-0.372255	-3.092198	1.286016
N	1.656468	-3.246919	0.102911
N	-1.453197	-1.162655	1.869047
N	-1.295053	-3.891034	1.843737
N	0.373679	-5.111383	0.921916
C	-0.159200	2.489604	-0.620261
C	-0.094330	0.968369	-0.631195
C	-0.877717	3.061227	-1.836583
C	0.660187	0.395626	0.570661
C	-0.925988	4.586101	-1.878427
C	0.655054	-1.106874	0.627799
C	-1.744768	5.214304	-0.754822
C	1.657229	-1.928777	0.054979
C	-1.945123	6.720311	-0.901449
C	-0.405233	-1.743336	1.257858
C	2.812927	-1.347947	-0.714434
C	0.641268	-3.831023	0.722351
C	-0.655710	7.527086	-0.829149
C	2.618599	-1.518957	-2.219837
C	-0.784064	-5.080772	1.589772
H	0.856915	2.897363	-0.576632
H	-0.653485	2.820595	0.298867
H	-1.109739	0.557765	-0.662012
H	0.386554	0.623894	-1.551261
H	-0.380631	2.697113	-2.740921
H	-1.898436	2.664970	-1.876085
H	0.237243	0.802556	1.496453
H	1.684399	0.770268	0.561172
H	0.096621	4.975495	-1.862987
H	-1.350862	4.897180	-2.838235
H	-1.275637	5.011646	0.213328
H	-2.726115	4.729140	-0.721623
H	-2.624765	7.063350	-0.117069
H	-2.452526	6.926063	-1.848934
H	3.713702	-1.881561	-0.408290
H	2.971789	-0.296065	-0.480168
H	0.027174	7.281441	-1.642698
H	-0.856402	8.596927	-0.888506
H	-0.128248	7.344278	0.109013
H	3.477692	-1.129849	-2.766156
H	1.732372	-0.990470	-2.573026
H	2.503732	-2.571960	-2.471964
H	-2.192422	-1.757890	2.204132
H	-1.657436	-0.194945	1.711986
H	-1.292632	-5.976077	1.914296

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	1.375067
N1	C15	1.349559
N1	N4	1.341919
N2	C13	1.319013
N2	C17	1.324958
N3	H44	1.001421
N3	H43	1.006499
N3	C15	1.344980
N4	C20	1.319502
N5	C17	1.323160
N5	C20	1.336913
C6	H21	1.095747
C6	C7	1.522657
C6	C8	1.523962
C6	H22	1.094837
C7	H24	1.093816
C7	C9	1.530290
C7	H23	1.095719
C8	C10	1.526212
C8	H26	1.095649
C8	H25	1.094304
C9	H28	1.090622
C9	H27	1.096159
C9	C11	1.503595
C10	H30	1.094769
C10	C12	1.525624
C10	H29	1.094347
C11	C13	1.417040
C11	C15	1.387900
C12	H31	1.094746
C12	H32	1.095230
C12	C14	1.526335
C13	C16	1.504991
C14	C18	1.522728
C14	H34	1.094312
C14	H33	1.093088
C16	H36	1.089300
C16	H35	1.090809
C16	C19	1.527497
C18	H38	1.090119
C18	H37	1.090199
C18	H39	1.091688
C19	H40	1.089913
C19	H41	1.090614
C19	H42	1.088842
C20	H45	1.079596

Total SCF energy

	Value	Units
Total Energy	-860.51120079	Eh
Nuclear Repulsion	1528.03383156	Eh
Electronic Energy	-2388.54503234	Eh
One Electron Energy	-4197.56602628	Eh
Two Electron Energy	1809.02099394	Eh
Potential Energy	-1717.10852842	Eh
Kinetic Energy	856.59732763	Eh
Virial Ratio	2.00456909
Dispersion correction	-0.018588672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67292	1.81371	-0.85921
y	52.47440	-50.07816	2.39624
z	-16.39277	16.44713	0.05436
μ [Debye]			6.47193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51120079	Eh
Final Single Point Energy	-860.52978946
Nuclear Repulsion	1528.03383156	Eh
Dispersion correction	-0.018588672	Eh

Report data

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