ametoctradin_CONF52_gas

Title:	ametoctradin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423578
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_CONF52_gas
N	-0.914759	-1.440229	0.988267
N	0.354706	-1.948703	-0.927782
N	-0.292475	-0.032226	2.685173
N	-2.096463	-1.746505	1.543026
N	-1.840022	-2.807065	-0.439187
C	2.133197	2.546450	-0.156547
C	2.037840	1.944592	1.246186
C	0.911504	2.359141	-1.055226
C	2.273488	0.428576	1.336271
C	-0.295365	3.186054	-0.625013
C	1.188571	-0.460373	0.787719
C	-1.531075	2.956891	-1.493751
C	1.295274	-1.172092	-0.437777
C	-2.200500	1.595393	-1.313549
C	0.022769	-0.620740	1.515400
C	2.552454	-1.055469	-1.262097
C	-0.754945	-2.086255	-0.211877
C	-2.833461	1.405851	0.058177
C	2.523754	-1.826411	-2.569893
C	-2.596065	-2.565935	0.636935
H	3.021491	2.140807	-0.651600
H	2.322171	3.620013	-0.057979
H	2.796713	2.421241	1.872790
H	1.077094	2.207155	1.698079
H	1.182690	2.648674	-2.075298
H	0.639711	1.304071	-1.110252
H	2.443095	0.170980	2.389332
H	3.222527	0.197195	0.851214
H	-0.541883	2.983750	0.421536
H	-0.023452	4.245673	-0.662776
H	-1.253675	3.088419	-2.544435
H	-2.267873	3.737324	-1.279032
H	-1.486132	0.790040	-1.508216
H	-2.974337	1.484490	-2.077256
H	3.399990	-1.392499	-0.655800
H	2.746703	0.002090	-1.463138
H	-3.572389	2.184627	0.258108
H	-3.340490	0.444426	0.132262
H	-2.098810	1.440360	0.863437
H	3.464502	-1.684587	-3.102094
H	1.713830	-1.490268	-3.214276
H	2.382361	-2.892417	-2.404560
H	-1.111753	-0.361770	3.168819
H	0.424719	0.413030	3.225764
H	-3.569714	-3.010700	0.776866

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	1.352180
N1	N4	1.340890
N1	C17	1.372310
N2	C13	1.314495
N2	C17	1.327692
N3	C15	1.346884
N3	H43	1.006841
N3	H44	1.002426
N4	C20	1.319874
N5	C17	1.322357
N5	C20	1.337080
C6	H22	1.094516
C6	H21	1.094847
C6	C8	1.528150
C6	C7	1.529374
C7	C9	1.536864
C7	H24	1.093700
C7	H23	1.093488
C8	H25	1.094494
C8	H26	1.090904
C8	C10	1.524927
C9	H27	1.097297
C9	C11	1.506049
C9	H28	1.090639
C10	H30	1.094603
C10	H29	1.094058
C10	C12	1.527809
C11	C13	1.421186
C11	C15	1.383594
C12	C14	1.527835
C12	H31	1.094617
C12	H32	1.094555
C13	C16	1.507848
C14	C18	1.522563
C14	H34	1.092873
C14	H33	1.093988
C16	H35	1.095218
C16	C19	1.518389
C16	H36	1.093884
C18	H37	1.092007
C18	H39	1.090572
C18	H38	1.089452
C19	H40	1.090119
C19	H41	1.088209
C19	H42	1.087978
C20	H45	1.079532

Total SCF energy

	Value	Units
Total Energy	-860.50715785	Eh
Nuclear Repulsion	1704.42627748	Eh
Electronic Energy	-2564.93343533	Eh
One Electron Energy	-4550.78651571	Eh
Two Electron Energy	1985.85308038	Eh
Potential Energy	-1717.10415218	Eh
Kinetic Energy	856.59699432	Eh
Virial Ratio	2.00456476
Dispersion correction	-0.025463687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17841	-7.04755	1.13086
y	23.72800	-22.38756	1.34044
z	-7.03791	8.49606	1.45815
μ [Debye]			5.79721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50715785	Eh
Final Single Point Energy	-860.53262154
Nuclear Repulsion	1704.42627748	Eh
Dispersion correction	-0.025463687	Eh

Report data

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