ametoctradin_CONF76_gas

Title:	ametoctradin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423546
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_CONF76_gas
N	-0.386055	-2.196461	1.456202
N	0.008477	-2.221383	-0.865311
N	0.716670	-0.919708	3.003253
N	-1.182752	-2.779334	2.364894
N	-1.653783	-3.530343	0.282618
C	1.004007	2.205194	-0.066703
C	1.781974	1.637841	1.112626
C	0.382365	3.563097	0.236234
C	2.350961	0.235628	0.856830
C	-0.376643	4.176857	-0.937191
C	1.296053	-0.814478	0.628453
C	-1.609810	3.390656	-1.367390
C	0.958558	-1.334173	-0.647597
C	-2.397280	4.074468	-2.478307
C	0.577043	-1.285657	1.716152
C	1.736552	-0.936706	-1.872581
C	-0.668004	-2.652943	0.191618
C	-3.627988	3.286433	-2.903577
C	3.005415	-1.775780	-2.018455
C	-1.913625	-3.561717	1.593800
H	0.223921	1.496140	-0.355277
H	1.668502	2.299190	-0.933172
H	2.607127	2.310697	1.365374
H	1.128069	1.618422	1.990154
H	-0.293297	3.467321	1.093257
H	1.170403	4.254327	0.551502
H	2.989617	-0.054235	1.700047
H	3.031948	0.275784	0.006576
H	-0.682382	5.192103	-0.665823
H	0.301077	4.287013	-1.790851
H	-2.262260	3.240975	-0.499790
H	-1.322967	2.389305	-1.702932
H	-1.744263	4.227997	-3.342832
H	-2.697401	5.073459	-2.147418
H	1.986183	0.125013	-1.858781
H	1.092909	-1.101390	-2.735867
H	-4.316056	3.147163	-2.068284
H	-4.174282	3.794037	-3.698772
H	-3.357243	2.295567	-3.271310
H	2.758456	-2.835667	-2.068389
H	3.687585	-1.633095	-1.179220
H	3.541311	-1.512884	-2.930362
H	0.216589	-1.447082	3.699836
H	1.529132	-0.408347	3.291005
H	-2.680767	-4.189877	2.020842

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	1.341711
N1	C17	1.373697
N1	C15	1.350813
N2	C17	1.327015
N2	C13	1.318027
N3	C15	1.345379
N3	H44	1.002190
N3	H43	1.006694
N4	C20	1.319426
N5	C20	1.337049
N5	C17	1.322827
C6	H22	1.095973
C6	C8	1.523847
C6	C7	1.522478
C6	H21	1.092962
C7	C9	1.534724
C7	H24	1.094543
C7	H23	1.094301
C8	H26	1.094622
C8	C10	1.526342
C8	H25	1.095528
C9	H27	1.096776
C9	H28	1.090086
C9	C11	1.505892
C10	H30	1.095525
C10	C12	1.524429
C10	H29	1.094459
C11	C13	1.418552
C11	C15	1.386389
C12	H31	1.095822
C12	C14	1.523760
C12	H32	1.094336
C13	C16	1.504606
C14	H34	1.094323
C14	H33	1.094260
C14	C18	1.522004
C16	H36	1.089339
C16	C19	1.528181
C16	H35	1.090758
C18	H37	1.091122
C18	H38	1.090153
C18	H39	1.091030
C19	H41	1.090885
C19	H40	1.089423
C19	H42	1.089896
C20	H45	1.079563

Total SCF energy

	Value	Units
Total Energy	-860.51228893	Eh
Nuclear Repulsion	1589.55822343	Eh
Electronic Energy	-2450.07051235	Eh
One Electron Energy	-4320.89564077	Eh
Two Electron Energy	1870.82512842	Eh
Potential Energy	-1717.10925153	Eh
Kinetic Energy	856.59696260	Eh
Virial Ratio	2.00457079
Dispersion correction	-0.019535595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16053	-2.65060	1.50993
y	34.33739	-32.88212	1.45527
z	-14.55588	15.69695	1.14107
μ [Debye]			6.06832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51228893	Eh
Final Single Point Energy	-860.53182452
Nuclear Repulsion	1589.55822343	Eh
Dispersion correction	-0.019535595	Eh

Report data

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