meptyl-dinocap_CONF2000_gas

Title:	meptyl-dinocap_CONF2000_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422150
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_CONF2000_gas
O	-0.841165	1.435341	0.329465
O	0.529932	3.708155	0.299768
O	1.971237	3.619791	-1.282291
O	4.313825	-1.981990	-0.278246
O	5.090995	-0.054546	-0.794531
O	-0.558165	1.626503	2.548997
N	1.300331	3.119573	-0.415145
N	4.204110	-0.794122	-0.451412
C	-0.549373	-1.397808	0.825168
C	-0.769052	-2.536917	-0.176687
C	-1.110864	-2.063602	-1.583378
C	-1.269356	-3.197244	-2.594033
C	0.574668	-0.483535	0.394474
C	-2.359886	-4.217873	-2.277428
C	-0.284717	-1.932144	2.233320
C	-3.758847	-3.624891	-2.159755
C	0.394081	0.884964	0.203355
C	1.841180	-1.010820	0.180674
C	1.463691	1.682051	-0.207167
C	2.884663	-0.203053	-0.229657
C	2.713227	1.148971	-0.447729
C	-4.830938	-4.687352	-1.964851
C	-1.217499	1.851532	1.578972
C	-2.508494	2.541613	1.511850
C	-3.092110	2.988926	2.622467
C	-4.392450	3.705003	2.667966
H	-1.476738	-0.822538	0.856216
H	-1.577636	-3.161491	0.213897
H	0.113262	-3.186502	-0.208192
H	-0.324628	-1.395127	-1.945465
H	-2.020054	-1.455214	-1.549027
H	-0.312782	-3.720304	-2.689686
H	-1.469419	-2.760426	-3.577001
H	-2.361499	-4.974668	-3.067887
H	-2.117202	-4.760771	-1.358040
H	-0.144334	-1.119386	2.944195
H	-1.125950	-2.537639	2.572236
H	0.605193	-2.563476	2.262588
H	-3.798265	-2.918178	-1.325507
H	-3.980138	-3.040443	-3.058382
H	2.014068	-2.067463	0.331768
H	3.527400	1.772998	-0.785763
H	-4.654676	-5.266251	-1.056657
H	-5.824401	-4.245667	-1.885202
H	-4.848801	-5.388917	-2.800358
H	-2.961437	2.681529	0.538127
H	-2.588622	2.827954	3.570635
H	-4.835944	3.825218	1.681252
H	-5.102051	3.171203	3.303201
H	-4.266103	4.694674	3.111156

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	C17	1.358179
O1	C23	1.369712
O2	N7	1.204593
O3	N7	1.205104
O4	N8	1.205427
O5	N8	1.204686
O6	C23	1.194281
N7	C19	1.461647
N8	C20	1.462696
C9	C13	1.511576
C9	C15	1.529199
C9	C10	1.532821
C9	H27	1.091744
C10	C11	1.523037
C10	H29	1.096098
C10	H28	1.093827
C11	H30	1.093679
C11	H31	1.094506
C11	C12	1.526986
C12	H33	1.094103
C12	C14	1.526820
C12	H32	1.094429
C13	C17	1.393531
C13	C18	1.388450
C14	H34	1.094334
C14	C16	1.523997
C14	H35	1.094947
C15	H36	1.088865
C15	H38	1.091502
C15	H37	1.090487
C16	C22	1.521903
C16	H40	1.094568
C16	H39	1.094060
C17	C19	1.395687
C18	H41	1.081302
C18	C20	1.381925
C19	C21	1.379632
C20	C21	1.380186
C21	H42	1.080071
C22	H44	1.090137
C22	H43	1.091333
C22	H45	1.091139
C23	C24	1.465396
C24	H46	1.082991
C24	C25	1.331978
C25	H47	1.085557
C25	C26	1.485167
C26	H50	1.091709
C26	H49	1.091787
C26	H48	1.088459

Total SCF energy

	Value	Units
Total Energy	-1261.15845127	Eh
Nuclear Repulsion	2410.88845167	Eh
Electronic Energy	-3672.04690293	Eh
One Electron Energy	-6508.87238544	Eh
Two Electron Energy	2836.82548251	Eh
Potential Energy	-2517.20052153	Eh
Kinetic Energy	1256.04207027	Eh
Virial Ratio	2.00407342
Dispersion correction	-0.024516081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.27208	43.70730	-2.56478
y	-34.19552	33.61941	-0.57612
z	-3.92126	4.35084	0.42958
μ [Debye]			6.77023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15845127	Eh
Final Single Point Energy	-1261.18296735
Nuclear Repulsion	2410.88845167	Eh
Dispersion correction	-0.024516081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License