ametoctradin_CONF690_gas

Title:	ametoctradin_CONF690_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423555
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_CONF690_gas
N	-0.273486	-3.050526	1.416221
N	1.430177	-3.227584	-0.200714
N	-1.190344	-1.105544	2.207025
N	-1.053231	-3.839428	2.170153
N	0.320926	-5.077201	0.866881
C	-0.361261	2.492707	-0.618798
C	-0.409041	0.974915	-0.499421
C	-1.431576	3.044630	-1.553056
C	0.641630	0.419486	0.465273
C	-1.329449	4.545131	-1.811587
C	0.621930	-1.079987	0.564159
C	-1.528865	5.409383	-0.570740
C	1.456021	-1.913816	-0.226237
C	-1.630166	6.903573	-0.867428
C	-0.282312	-1.698282	1.409580
C	2.455475	-1.283677	-1.163868
C	0.562847	-3.800023	0.625470
C	-0.367967	7.502942	-1.473334
C	3.238608	-2.273366	-2.008653
C	-0.644188	-5.035152	1.791501
H	0.627740	2.796312	-0.980255
H	-0.466398	2.938155	0.375820
H	-1.406318	0.658373	-0.177823
H	-0.260929	0.523681	-1.485205
H	-1.369972	2.517734	-2.510285
H	-2.421674	2.811563	-1.146327
H	0.500501	0.871239	1.454968
H	1.630505	0.760949	0.155129
H	-0.358223	4.761181	-2.267179
H	-2.080020	4.823521	-2.558506
H	-0.712311	5.242011	0.139045
H	-2.442984	5.088108	-0.060413
H	-1.866825	7.432115	0.059661
H	-2.476506	7.080873	-1.538077
H	3.149723	-0.675567	-0.573871
H	1.934045	-0.573055	-1.813142
H	-0.134471	7.068065	-2.445484
H	-0.472391	8.578310	-1.618517
H	0.495922	7.342195	-0.825505
H	3.932824	-1.738606	-2.657039
H	2.580611	-2.873321	-2.634200
H	3.810181	-2.962054	-1.390166
H	-1.681624	-1.681184	2.870617
H	-1.128855	-0.121934	2.388071
H	-1.081765	-5.925250	2.217594

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	C15	1.352289
N1	C17	1.373494
N1	N4	1.341187
N2	C13	1.314270
N2	C17	1.327602
N3	H44	1.002022
N3	H43	1.006515
N3	C15	1.346023
N4	C20	1.319261
N5	C17	1.322115
N5	C20	1.337212
C6	H21	1.095879
C6	C8	1.524149
C6	H22	1.094871
C6	C7	1.523229
C7	H23	1.094617
C7	C9	1.530701
C7	H24	1.094221
C8	C10	1.526031
C8	H25	1.094396
C8	H26	1.095465
C9	C11	1.502859
C9	H28	1.091174
C9	H27	1.097039
C10	H30	1.094873
C10	C12	1.525254
C10	H29	1.094313
C11	C13	1.419755
C11	C15	1.383719
C12	C14	1.526725
C12	H31	1.094792
C12	H32	1.095110
C13	C16	1.508355
C14	H33	1.093096
C14	H34	1.094302
C14	C18	1.522994
C16	C19	1.518698
C16	H36	1.094728
C16	H35	1.095388
C18	H38	1.090137
C18	H39	1.091708
C18	H37	1.090282
C19	H40	1.090096
C19	H42	1.087894
C19	H41	1.088216
C20	H45	1.079492

Total SCF energy

	Value	Units
Total Energy	-860.51260936	Eh
Nuclear Repulsion	1521.25356772	Eh
Electronic Energy	-2381.76617709	Eh
One Electron Energy	-4184.16987378	Eh
Two Electron Energy	1802.40369669	Eh
Potential Energy	-1717.10658094	Eh
Kinetic Energy	856.59397157	Eh
Virial Ratio	2.00457467
Dispersion correction	-0.018073517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55316	1.02498	-0.52818
y	51.48058	-49.10526	2.37532
z	-16.10468	16.63558	0.53091
μ [Debye]			6.33054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51260936	Eh
Final Single Point Energy	-860.53068288
Nuclear Repulsion	1521.25356772	Eh
Dispersion correction	-0.018073517	Eh

Report data

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