ametoctradin_CONF37_gas

Title:	ametoctradin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423603
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_CONF37_gas
N	-0.856751	-1.560503	0.775692
N	0.601841	-2.255149	-0.934931
N	-0.405941	0.003233	2.385618
N	-2.099527	-1.799399	1.220777
N	-1.642548	-3.058230	-0.602539
C	1.771769	2.159741	-0.612868
C	1.869984	1.870807	0.880342
C	1.094980	3.486755	-0.948973
C	2.255277	0.419749	1.200416
C	-0.331071	3.630223	-0.413659
C	1.257716	-0.587760	0.691117
C	-1.253113	2.466058	-0.756772
C	1.485912	-1.416961	-0.440249
C	-2.682711	2.667714	-0.270322
C	0.026113	-0.690591	1.315313
C	2.819199	-1.371794	-1.144971
C	-0.577235	-2.323232	-0.330001
C	-3.563810	1.449123	-0.505934
C	2.928965	-2.297872	-2.343892
C	-2.510242	-2.702159	0.349341
H	1.225005	1.351761	-1.106270
H	2.775049	2.150226	-1.049830
H	2.602438	2.542479	1.337878
H	0.915618	2.102150	1.359312
H	1.701191	4.317315	-0.574098
H	1.079577	3.595348	-2.037423
H	2.380995	0.310412	2.284548
H	3.242620	0.209750	0.789003
H	-0.312508	3.761291	0.673171
H	-0.757397	4.557872	-0.807351
H	-0.864437	1.541467	-0.318040
H	-1.254618	2.302378	-1.840276
H	-3.116714	3.541903	-0.764738
H	-2.668803	2.903117	0.798569
H	3.605047	-1.611880	-0.421042
H	3.021519	-0.342337	-1.455437
H	-3.594101	1.179510	-1.563029
H	-3.195161	0.580545	0.043032
H	-4.590004	1.628513	-0.183662
H	3.922094	-2.213613	-2.786329
H	2.193707	-2.051900	-3.107755
H	2.766824	-3.336824	-2.064797
H	-1.274896	-0.278801	2.808951
H	0.252489	0.502828	2.952174
H	-3.502567	-3.120803	0.419975

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	1.351809
N1	N4	1.341516
N1	C17	1.372021
N2	C13	1.314858
N2	C17	1.326950
N3	H44	1.002053
N3	C15	1.346705
N3	H43	1.006895
N4	C20	1.320251
N5	C20	1.336321
N5	C17	1.322645
C6	H21	1.093265
C6	H22	1.094348
C6	C8	1.527081
C6	C7	1.524075
C7	C9	1.535079
C7	H24	1.092587
C7	H23	1.094062
C8	H25	1.094465
C8	H26	1.093962
C8	C10	1.529956
C9	H27	1.096860
C9	H28	1.090049
C9	C11	1.506515
C10	C12	1.524194
C10	H30	1.094203
C10	H29	1.094862
C11	C13	1.421139
C11	C15	1.384572
C12	H31	1.094725
C12	H32	1.095798
C12	C14	1.523499
C13	C16	1.508750
C14	C18	1.522108
C14	H34	1.094594
C14	H33	1.094081
C16	H35	1.095113
C16	C19	1.518908
C16	H36	1.094123
C18	H39	1.090465
C18	H37	1.091356
C18	H38	1.091647
C19	H40	1.090484
C19	H41	1.088390
C19	H42	1.087936
C20	H45	1.079334

Total SCF energy

	Value	Units
Total Energy	-860.51063533	Eh
Nuclear Repulsion	1671.37537337	Eh
Electronic Energy	-2531.88600870	Eh
One Electron Energy	-4484.62562223	Eh
Two Electron Energy	1952.73961353	Eh
Potential Energy	-1717.10680537	Eh
Kinetic Energy	856.59617004	Eh
Virial Ratio	2.00456979
Dispersion correction	-0.023184654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11636	-5.14385	0.97250
y	25.64665	-24.11393	1.53272
z	-5.60642	7.03097	1.42455
μ [Debye]			5.86509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51063533	Eh
Final Single Point Energy	-860.53381998
Nuclear Repulsion	1671.37537337	Eh
Dispersion correction	-0.023184654	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License