ametoctradin_CONF299_gas

Title:	ametoctradin_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423610
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_CONF299_gas
N	-0.015296	-2.476234	1.744249
N	0.168125	-2.489922	-0.602527
N	0.952826	-0.964399	3.166184
N	-0.597361	-3.175879	2.729477
N	-1.094498	-4.064741	0.708703
C	0.335379	2.097458	0.106967
C	1.328496	1.697475	1.188771
C	-0.457123	3.348168	0.467457
C	2.121480	0.425471	0.861199
C	-1.560027	3.693157	-0.528335
C	1.274219	-0.813795	0.746459
C	-1.063736	4.033402	-1.928660
C	0.935941	-1.428794	-0.489317
C	-2.182095	4.493649	-2.855938
C	0.768794	-1.386164	1.900957
C	1.482156	-0.868421	-1.778929
C	-0.313892	-3.014648	0.517573
C	-1.693653	4.831476	-4.256646
C	1.032633	-1.606442	-3.027894
C	-1.225970	-4.107977	2.038922
H	-0.360814	1.271997	-0.075868
H	0.875141	2.257820	-0.831498
H	2.035921	2.516058	1.353085
H	0.789993	1.569245	2.132798
H	-0.906272	3.209447	1.455961
H	0.225987	4.199064	0.563930
H	2.895685	0.277312	1.624129
H	2.679747	0.584020	-0.061788
H	-2.266454	2.858263	-0.587461
H	-2.131538	4.541679	-0.139698
H	-0.566474	3.165863	-2.374156
H	-0.300490	4.817525	-1.863597
H	-2.675513	5.367413	-2.419549
H	-2.948238	3.714552	-2.913028
H	2.575916	-0.871069	-1.724647
H	1.201694	0.185919	-1.854475
H	-2.510868	5.162783	-4.897555
H	-0.949126	5.629103	-4.234282
H	-1.231705	3.966256	-4.734889
H	1.336599	-2.651001	-3.008089
H	1.470630	-1.139083	-3.909988
H	-0.050248	-1.588941	-3.134630
H	0.638498	-1.564493	3.910928
H	1.678219	-0.302889	3.368904
H	-1.813557	-4.861142	2.542125

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	1.351890
N1	C17	1.372510
N1	N4	1.341259
N2	C13	1.314667
N2	C17	1.327517
N3	H44	1.002440
N3	C15	1.346311
N3	H43	1.006756
N4	C20	1.319402
N5	C17	1.322336
N5	C20	1.337399
C6	H22	1.094429
C6	C7	1.522027
C6	C8	1.523905
C6	H21	1.095217
C7	C9	1.534315
C7	H23	1.094316
C7	H24	1.094356
C8	C10	1.525456
C8	H25	1.094586
C8	H26	1.095432
C9	H27	1.096999
C9	H28	1.090277
C9	C11	1.505588
C10	C12	1.524133
C10	H30	1.094373
C10	H29	1.095255
C11	C13	1.421196
C11	C15	1.384170
C12	C14	1.523942
C12	H32	1.096187
C12	H31	1.094696
C13	C16	1.508465
C14	H33	1.094240
C14	C18	1.521409
C14	H34	1.094178
C16	H35	1.095109
C16	C19	1.518769
C16	H36	1.093617
C18	H38	1.091343
C18	H39	1.091200
C18	H37	1.090123
C19	H41	1.090117
C19	H40	1.088068
C19	H42	1.088269
C20	H45	1.079689

Total SCF energy

	Value	Units
Total Energy	-860.51248174	Eh
Nuclear Repulsion	1572.67659706	Eh
Electronic Energy	-2433.18907880	Eh
One Electron Energy	-4287.16266645	Eh
Two Electron Energy	1853.97358765	Eh
Potential Energy	-1717.11237152	Eh
Kinetic Energy	856.59988978	Eh
Virial Ratio	2.00456758
Dispersion correction	-0.019062644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36646	1.59596	1.22951
y	40.05176	-38.29163	1.76013
z	-20.59137	21.57577	0.98440
μ [Debye]			6.00358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51248174	Eh
Final Single Point Energy	-860.53154438
Nuclear Repulsion	1572.67659706	Eh
Dispersion correction	-0.019062644	Eh

Report data

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