ametoctradin_CONF870_gas

Title:	ametoctradin_CONF870_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423532
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_CONF870_gas
N	-0.269911	-2.995041	1.435052
N	1.219086	-3.336772	-0.359146
N	-1.136274	-0.984325	2.110158
N	-0.918314	-3.700978	2.373903
N	0.351768	-5.057856	1.082536
C	-0.864975	2.238352	-1.280235
C	-0.805977	0.745674	-0.973458
C	-1.198117	3.109953	-0.073254
C	0.351219	0.346382	-0.053187
C	-1.402437	4.584577	-0.411981
C	0.404412	-1.131377	0.216818
C	-0.143664	5.282130	-0.917403
C	1.164378	-2.036201	-0.563802
C	-0.305171	6.786755	-1.116913
C	-0.350823	-1.659182	1.251786
C	2.030601	-1.536487	-1.687820
C	0.500718	-3.817589	0.647337
C	-1.294056	7.163569	-2.212306
C	3.432014	-1.180415	-1.194338
C	-0.499216	-4.922725	2.104813
H	-1.619124	2.408478	-2.054871
H	0.088788	2.549590	-1.717130
H	-1.757488	0.421902	-0.536855
H	-0.711024	0.186542	-1.908192
H	-2.111330	2.725894	0.395148
H	-0.410100	3.028248	0.682864
H	0.291132	0.891697	0.894071
H	1.290406	0.681728	-0.497203
H	-2.204791	4.671314	-1.151047
H	-1.758356	5.106762	0.481887
H	0.181990	4.833427	-1.861072
H	0.667439	5.103729	-0.203565
H	0.671105	7.215901	-1.356428
H	-0.611002	7.247002	-0.172334
H	1.577833	-0.677669	-2.186906
H	2.100716	-2.333846	-2.427352
H	-1.328750	8.243407	-2.357362
H	-1.014187	6.713636	-3.166711
H	-2.308212	6.837028	-1.980761
H	4.059621	-0.842181	-2.018679
H	3.907998	-2.050073	-0.743236
H	3.409678	-0.387942	-0.444898
H	-1.701416	-1.514411	2.752336
H	-1.399638	-0.037766	1.914512
H	-0.839141	-5.761028	2.694114

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	1.350797
N1	C17	1.375118
N1	N4	1.341721
N2	C13	1.317711
N2	C17	1.326742
N3	C15	1.345053
N3	H44	1.001804
N3	H43	1.006364
N4	C20	1.319363
N5	C17	1.322818
N5	C20	1.336968
C6	C7	1.525018
C6	H21	1.094415
C6	C8	1.525606
C6	H22	1.094262
C7	H24	1.093331
C7	H23	1.095821
C7	C9	1.531481
C8	H25	1.095837
C8	C10	1.526761
C8	H26	1.095153
C9	H28	1.091641
C9	H27	1.094658
C9	C11	1.503165
C10	H30	1.094694
C10	H29	1.094310
C10	C12	1.525300
C11	C15	1.385683
C11	C13	1.416200
C12	C14	1.526363
C12	H31	1.094484
C12	H32	1.095116
C13	C16	1.504484
C14	H33	1.093000
C14	C18	1.523079
C14	H34	1.094344
C16	H35	1.091629
C16	C19	1.527832
C16	H36	1.089773
C18	H37	1.090089
C18	H38	1.091630
C18	H39	1.090300
C19	H40	1.089877
C19	H41	1.089201
C19	H42	1.090950
C20	H45	1.079619

Total SCF energy

	Value	Units
Total Energy	-860.51146107	Eh
Nuclear Repulsion	1538.09843167	Eh
Electronic Energy	-2398.60989274	Eh
One Electron Energy	-4217.64949849	Eh
Two Electron Energy	1819.03960575	Eh
Potential Energy	-1717.10605344	Eh
Kinetic Energy	856.59459238	Eh
Virial Ratio	2.00457260
Dispersion correction	-0.019012873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44963	0.71995	-0.72968
y	51.89487	-49.41967	2.47519
z	-15.94364	16.04514	0.10150
μ [Debye]			6.56419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51146107	Eh
Final Single Point Energy	-860.53047394
Nuclear Repulsion	1538.09843167	Eh
Dispersion correction	-0.019012873	Eh

Report data

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