ametoctradin_CONF216_gas

Title:	ametoctradin_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423624
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_CONF216_gas
N	-0.953240	-2.224953	0.262440
N	1.128678	-3.126229	-0.373129
N	-1.423403	-0.012568	0.614615
N	-2.203237	-2.630763	0.532484
N	-0.888766	-4.389321	-0.015418
C	1.724832	2.795253	-1.322457
C	1.227865	1.351766	-1.319735
C	1.033430	3.721067	-0.322197
C	1.396696	0.639145	0.023995
C	-0.482083	3.779158	-0.469254
C	0.833801	-0.755090	0.020001
C	-1.145986	4.711430	0.536855
C	1.597846	-1.896074	-0.329222
C	-2.669753	4.741776	0.448875
C	-0.507158	-0.950274	0.311115
C	3.065589	-1.767612	-0.632458
C	-0.152359	-3.291816	-0.069266
C	-3.337759	3.419304	0.807194
C	3.906793	-1.889171	0.637235
C	-2.091728	-3.932131	0.347041
H	1.600105	3.202178	-2.330011
H	2.801655	2.805689	-1.127194
H	0.178323	1.310864	-1.623136
H	1.768454	0.787127	-2.084055
H	1.285702	3.424307	0.701294
H	1.443553	4.728591	-0.438162
H	0.928438	1.226668	0.821313
H	2.453826	0.620398	0.296120
H	-0.740184	4.095851	-1.485793
H	-0.899718	2.773125	-0.366724
H	-0.757081	5.723967	0.393181
H	-0.850675	4.420977	1.551985
H	-2.969726	5.041037	-0.559764
H	-3.046054	5.520404	1.116911
H	3.285078	-0.826705	-1.140184
H	3.331225	-2.570328	-1.319757
H	-3.093070	2.627341	0.097586
H	-3.037360	3.084531	1.803032
H	-4.423453	3.514183	0.812479
H	3.730199	-2.849615	1.119923
H	3.669070	-1.106114	1.358630
H	4.969696	-1.818365	0.406529
H	-2.329274	-0.321670	0.926380
H	-1.135675	0.917670	0.852760
H	-2.943065	-4.580877	0.487936

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	1.374640
N1	C15	1.351357
N1	N4	1.341677
N2	C17	1.326954
N2	C13	1.317318
N3	H44	1.002419
N3	H43	1.006650
N3	C15	1.345700
N4	C20	1.319235
N5	C17	1.322767
N5	C20	1.336980
C6	H22	1.094433
C6	H21	1.093759
C6	C7	1.526643
C6	C8	1.528296
C7	C9	1.530341
C7	H23	1.093281
C7	H24	1.093270
C8	H25	1.095099
C8	H26	1.093962
C8	C10	1.523739
C9	H27	1.095520
C9	C11	1.503582
C9	H28	1.091754
C10	C12	1.523861
C10	H29	1.095565
C10	H30	1.094090
C11	C13	1.416886
C11	C15	1.386007
C12	H32	1.096385
C12	H31	1.094130
C12	C14	1.526606
C13	C16	1.504235
C14	H33	1.094026
C14	H34	1.092765
C14	C18	1.524322
C16	H35	1.091452
C16	H36	1.089631
C16	C19	1.527914
C18	H38	1.092706
C18	H39	1.089845
C18	H37	1.091156
C19	H40	1.089324
C19	H42	1.089955
C19	H41	1.090918
C20	H45	1.079582

Total SCF energy

	Value	Units
Total Energy	-860.51137894	Eh
Nuclear Repulsion	1595.10659370	Eh
Electronic Energy	-2455.61797264	Eh
One Electron Energy	-4331.51806316	Eh
Two Electron Energy	1875.90009052	Eh
Potential Energy	-1717.10504888	Eh
Kinetic Energy	856.59366994	Eh
Virial Ratio	2.00457359
Dispersion correction	-0.020924349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10184	-5.01351	0.08832
y	39.36930	-36.76850	2.60080
z	0.38185	-0.03807	0.34378
μ [Debye]			6.67200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51137894	Eh
Final Single Point Energy	-860.53230329
Nuclear Repulsion	1595.1065937	Eh
Dispersion correction	-0.020924349	Eh

Report data

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