ametoctradin_CONF2006_gas

Title:	ametoctradin_CONF2006_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423628
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_CONF2006_gas
N	-0.350198	-2.551393	1.259689
N	1.200800	-3.003932	-0.452706
N	-0.527290	-0.609036	2.456162
N	-1.360534	-3.148928	1.908381
N	-0.471723	-4.534153	0.356318
C	-0.382475	1.835375	0.047325
C	1.106331	1.571365	-0.139988
C	-0.970455	2.828896	-0.951782
C	1.690463	0.531366	0.824193
C	-0.466405	4.257587	-0.783828
C	1.133338	-0.858585	0.669165
C	-1.021250	5.237780	-1.815529
C	1.655859	-1.783904	-0.276070
C	-2.543235	5.362645	-1.852440
C	0.087397	-1.287851	1.467799
C	2.829854	-1.382375	-1.133256
C	0.188719	-3.389477	0.315906
C	-3.159806	5.783769	-0.525636
C	3.257190	-2.426685	-2.149664
C	-1.376168	-4.329514	1.320157
H	-0.565170	2.210330	1.063200
H	-0.927842	0.891720	-0.041012
H	1.278509	1.247825	-1.170917
H	1.669429	2.500073	-0.017243
H	-0.760416	2.482474	-1.969711
H	-2.059050	2.812775	-0.850883
H	1.554429	0.878316	1.853984
H	2.773504	0.503052	0.691422
H	-0.702693	4.605017	0.227499
H	0.624543	4.277561	-0.853397
H	-0.666582	4.945218	-2.808645
H	-0.591179	6.225513	-1.622797
H	-2.990396	4.420473	-2.180738
H	-2.809283	6.094137	-2.619715
H	3.672385	-1.146466	-0.473930
H	2.598464	-0.443678	-1.644522
H	-4.234469	5.939479	-0.621703
H	-3.011987	5.031571	0.250832
H	-2.723927	6.716902	-0.164073
H	3.543244	-3.359869	-1.669475
H	4.110350	-2.059491	-2.720073
H	2.454351	-2.657116	-2.847450
H	-1.350027	-1.026660	2.859639
H	-0.451914	0.389758	2.488042
H	-2.094080	-5.079997	1.614681

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	1.372422
N1	C15	1.353269
N1	N4	1.341129
N2	C17	1.328050
N2	C13	1.314058
N3	H43	1.007025
N3	H44	1.002141
N3	C15	1.347402
N4	C20	1.319104
N5	C20	1.337491
N5	C17	1.322157
C6	C7	1.523591
C6	H21	1.098167
C6	H22	1.093487
C6	C8	1.526768
C7	H23	1.094138
C7	H24	1.092998
C7	C9	1.533771
C8	C10	1.524281
C8	H26	1.093380
C8	H25	1.095584
C9	C11	1.505452
C9	H28	1.091516
C9	H27	1.095148
C10	H30	1.093346
C10	C12	1.527429
C10	H29	1.095136
C11	C13	1.422221
C11	C15	1.384225
C12	H32	1.094405
C12	H31	1.094377
C12	C14	1.527544
C13	C16	1.508064
C14	H33	1.093353
C14	H34	1.092965
C14	C18	1.522470
C16	H35	1.095547
C16	C19	1.518646
C16	H36	1.093657
C18	H37	1.090126
C18	H39	1.091538
C18	H38	1.091125
C19	H41	1.089991
C19	H40	1.087769
C19	H42	1.088372
C20	H45	1.079522

Total SCF energy

	Value	Units
Total Energy	-860.51042292	Eh
Nuclear Repulsion	1561.98196470	Eh
Electronic Energy	-2422.49238762	Eh
One Electron Energy	-4265.54571162	Eh
Two Electron Energy	1843.05332400	Eh
Potential Energy	-1717.10390390	Eh
Kinetic Energy	856.59348098	Eh
Virial Ratio	2.00457270
Dispersion correction	-0.019430201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69900	1.72743	0.02843
y	43.76575	-41.40252	2.36323
z	-12.74008	13.31729	0.57721
μ [Debye]			6.18386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51042292	Eh
Final Single Point Energy	-860.52985312
Nuclear Repulsion	1561.9819647	Eh
Dispersion correction	-0.019430201	Eh

Report data

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