meptyl-dinocap_CONF186_gas

Title:	meptyl-dinocap_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422162
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF186_gas
O	-1.324568	0.945284	0.959557
O	-1.068833	2.890785	-0.871483
O	0.963870	3.522560	-1.108357
O	3.775089	-1.944461	-1.078681
O	4.060242	-0.040957	-2.017145
O	-0.334262	2.580516	2.135301
N	0.122304	2.709846	-0.827370
N	3.449181	-0.807637	-1.317730
C	-0.438815	-1.662748	1.637512
C	-0.870981	-2.920108	0.874219
C	-1.860633	-2.642306	-0.257536
C	-1.855537	-3.703778	-1.356017
C	0.314602	-0.725998	0.716997
C	-0.572496	-3.754241	-2.185326
C	0.402886	-2.008560	2.865386
C	-0.265954	-2.476826	-2.959336
C	-0.146451	0.555153	0.415265
C	1.496789	-1.155518	0.128733
C	0.589267	1.377838	-0.444498
C	2.209598	-0.324910	-0.713046
C	1.777021	0.953430	-1.002345
C	0.999947	-2.593109	-3.796064
C	-1.337126	2.022989	1.802228
C	-2.710435	2.327122	2.209181
C	-2.957640	3.340477	3.037915
C	-4.308943	3.749574	3.497632
H	-1.342283	-1.160124	1.986071
H	-1.318418	-3.621923	1.583931
H	0.020101	-3.428395	0.493781
H	-1.660995	-1.665886	-0.706374
H	-2.865771	-2.561432	0.164395
H	-2.700998	-3.521039	-2.025728
H	-2.033837	-4.687552	-0.910716
H	0.283237	-3.998068	-1.546818
H	-0.648451	-4.585727	-2.892565
H	-0.168458	-2.635429	3.550615
H	1.306524	-2.559155	2.598367
H	0.707877	-1.112898	3.406290
H	-1.114722	-2.229862	-3.604730
H	-0.159345	-1.633972	-2.270583
H	1.869182	-2.148970	0.336135
H	2.342844	1.604005	-1.652827
H	1.864723	-2.833241	-3.174884
H	0.910970	-3.381784	-4.544765
H	1.219451	-1.664243	-4.322894
H	-3.508757	1.718366	1.803136
H	-2.118482	3.923103	3.405010
H	-4.510397	4.783147	3.209601
H	-5.096594	3.119576	3.088432
H	-4.369630	3.716028	4.587146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C23	1.368101
O1	C17	1.355144
O2	N7	1.205609
O3	N7	1.203200
O4	N8	1.206536
O5	N8	1.204315
O6	C23	1.194785
N7	C19	1.462495
N8	C20	1.461244
C9	H27	1.091045
C9	C10	1.533081
C9	C15	1.528307
C9	C13	1.514096
C10	H28	1.093817
C10	C11	1.528874
C10	H29	1.094128
C11	H30	1.093026
C11	H31	1.093101
C11	C12	1.527550
C12	H32	1.093943
C12	H33	1.094484
C12	C14	1.528559
C13	C18	1.388563
C13	C17	1.394618
C14	C16	1.524745
C14	H35	1.094224
C14	H34	1.095182
C15	H37	1.091337
C15	H36	1.090384
C15	H38	1.089866
C16	C22	1.521887
C16	H40	1.093686
C16	H39	1.094501
C17	C19	1.399030
C18	C20	1.380796
C18	H41	1.081036
C19	C21	1.379157
C20	C21	1.380206
C21	H42	1.080060
C22	H45	1.090194
C22	H43	1.091497
C22	H44	1.091090
C23	C24	1.464270
C24	C25	1.332216
C24	H46	1.082947
C25	H47	1.085540
C25	C26	1.484830
C26	H50	1.091718
C26	H48	1.091705
C26	H49	1.088456

Total SCF energy

	Value	Units
Total Energy	-1261.15614844	Eh
Nuclear Repulsion	2502.80047767	Eh
Electronic Energy	-3763.95662611	Eh
One Electron Energy	-6692.75714051	Eh
Two Electron Energy	2928.80051440	Eh
Potential Energy	-2517.19720654	Eh
Kinetic Energy	1256.04105810	Eh
Virial Ratio	2.00407239
Dispersion correction	-0.027699411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13627	19.93321	-2.20306
y	-28.99963	28.13082	-0.86882
z	2.69932	-1.21832	1.48101
μ [Debye]			7.09962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15614844	Eh
Final Single Point Energy	-1261.18384785
Nuclear Repulsion	2502.80047767	Eh
Dispersion correction	-0.027699411	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License