ametoctradin_CONF1370_gas

Title:	ametoctradin_CONF1370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423673
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_CONF1370_gas
N	-0.665080	-2.816525	0.863594
N	1.461190	-3.364922	0.013579
N	-1.715289	-0.791422	0.673059
N	-1.674382	-3.385502	1.539963
N	0.027191	-4.849910	1.251397
C	1.007233	2.709266	-0.169454
C	0.878407	1.274920	0.332285
C	-0.283692	3.305664	-0.719946
C	0.600174	0.255815	-0.779533
C	-0.122944	4.764230	-1.133091
C	0.503210	-1.161708	-0.286644
C	-1.361020	5.373973	-1.784642
C	1.519735	-2.136066	-0.460032
C	-2.612702	5.399946	-0.909959
C	-0.637586	-1.548642	0.400378
C	2.784340	-1.818171	-1.212107
C	0.367383	-3.704599	0.683003
C	-2.445579	6.188597	0.381718
C	3.818937	-1.100626	-0.347946
C	-1.191461	-4.597386	1.739567
H	1.787557	2.758188	-0.936970
H	1.360021	3.336760	0.654391
H	1.800331	0.985453	0.841386
H	0.097368	1.225102	1.097124
H	-0.631475	2.730049	-1.584495
H	-1.066718	3.217413	0.041612
H	1.386331	0.338249	-1.530990
H	-0.318062	0.525233	-1.314923
H	0.173343	5.355336	-0.260963
H	0.712573	4.841309	-1.835508
H	-1.583328	4.827041	-2.706368
H	-1.126497	6.397309	-2.093430
H	-2.929549	4.379361	-0.677120
H	-3.430537	5.833882	-1.490866
H	2.570684	-1.228311	-2.105961
H	3.197437	-2.767098	-1.552042
H	-3.384427	6.248815	0.932340
H	-1.710157	5.734388	1.047176
H	-2.117111	7.209935	0.180679
H	4.746396	-0.956207	-0.901995
H	4.048942	-1.685777	0.541906
H	3.474920	-0.118785	-0.023061
H	-2.524794	-1.243909	1.064298
H	-1.841338	0.085627	0.204563
H	-1.768958	-5.335920	2.274880

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	N4	1.341604
N1	C15	1.350130
N1	C17	1.373779
N2	C17	1.326621
N2	C13	1.318265
N3	H43	1.006534
N3	C15	1.345058
N3	H44	1.002293
N4	C20	1.319741
N5	C17	1.323080
N5	C20	1.336859
C6	H22	1.094042
C6	C7	1.525020
C6	H21	1.095618
C6	C8	1.524867
C7	H24	1.094295
C7	H23	1.092208
C7	C9	1.533665
C8	C10	1.524449
C8	H25	1.095322
C8	H26	1.095851
C9	H27	1.090654
C9	C11	1.503899
C9	H28	1.096534
C10	H30	1.094267
C10	H29	1.094440
C10	C12	1.526151
C11	C13	1.418718
C11	C15	1.386771
C12	H31	1.094593
C12	H32	1.094334
C12	C14	1.527237
C13	C16	1.505291
C14	H33	1.093709
C14	H34	1.092981
C14	C18	1.522606
C16	C19	1.527101
C16	H36	1.089343
C16	H35	1.092043
C18	H39	1.091531
C18	H37	1.090067
C18	H38	1.090865
C19	H42	1.089913
C19	H41	1.089560
C19	H40	1.089957
C20	H45	1.079581

Total SCF energy

	Value	Units
Total Energy	-860.51029541	Eh
Nuclear Repulsion	1550.61939018	Eh
Electronic Energy	-2411.12968560	Eh
One Electron Energy	-4242.64610650	Eh
Two Electron Energy	1831.51642090	Eh
Potential Energy	-1717.10581207	Eh
Kinetic Energy	856.59551666	Eh
Virial Ratio	2.00457016
Dispersion correction	-0.019480264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94492	-1.61530	-0.67039
y	49.46281	-47.05314	2.40967
z	-9.42876	8.82565	-0.60311
μ [Debye]			6.53971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51029541	Eh
Final Single Point Energy	-860.52977568
Nuclear Repulsion	1550.61939018	Eh
Dispersion correction	-0.019480264	Eh

Report data

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