meptyl-dinocap_CONF519_gas

Title:	meptyl-dinocap_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422079
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_CONF519_gas
O	-0.975933	1.116942	0.854785
O	-0.425414	3.194771	-0.744795
O	1.656239	3.695892	-0.768073
O	4.171367	-1.900942	-0.850460
O	4.605499	0.020487	-1.690173
O	-0.006224	2.558846	2.275291
N	0.743540	2.925250	-0.623629
N	3.907101	-0.746638	-1.077748
C	-0.298543	-1.562288	1.427321
C	-0.505308	-2.917091	0.744575
C	-1.133023	-2.825760	-0.639885
C	-1.383306	-4.195227	-1.261113
C	0.578111	-0.633841	0.616353
C	-1.887915	-4.144973	-2.699901
C	0.289591	-1.724518	2.830443
C	-3.263218	-3.508794	-2.867513
C	0.223737	0.695481	0.385558
C	1.791748	-1.088124	0.120074
C	1.089813	1.537043	-0.320187
C	2.633868	-0.238348	-0.570392
C	2.304047	1.083159	-0.792231
C	-3.753702	-3.549883	-4.307677
C	-1.004058	2.113513	1.791385
C	-2.388440	2.488328	2.086961
C	-2.651600	3.441715	2.979593
C	-4.012633	3.914464	3.338689
H	-1.284124	-1.105270	1.529111
H	-1.148054	-3.519076	1.394479
H	0.440825	-3.466606	0.688513
H	-0.485808	-2.246115	-1.306124
H	-2.069666	-2.264579	-0.568245
H	-2.095889	-4.752601	-0.643466
H	-0.451543	-4.768956	-1.234922
H	-1.161526	-3.607262	-3.319094
H	-1.920939	-5.164027	-3.097385
H	0.408328	-0.762278	3.328887
H	-0.360341	-2.345032	3.448510
H	1.270403	-2.202280	2.796972
H	-3.979847	-4.024816	-2.220611
H	-3.242017	-2.470344	-2.526553
H	2.087691	-2.115202	0.282247
H	2.970323	1.746249	-1.323972
H	-4.738359	-3.093439	-4.409461
H	-3.073346	-3.014468	-4.971869
H	-3.826621	-4.575658	-4.672718
H	-3.179586	1.983027	1.547099
H	-1.817991	3.921926	3.482405
H	-4.794421	3.375324	2.806744
H	-4.185783	3.807312	4.411163
H	-4.115191	4.978108	3.114650

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	1.355364
O1	C23	1.367905
O2	N7	1.205726
O3	N7	1.203234
O4	N8	1.205784
O5	N8	1.204701
O6	C23	1.195056
N7	C19	1.462566
N8	C20	1.461811
C9	C10	1.531138
C9	C15	1.530023
C9	C13	1.512681
C9	H27	1.091145
C10	H29	1.095572
C10	C11	1.522858
C10	H28	1.094479
C11	H31	1.094238
C11	C12	1.524469
C11	H30	1.094874
C12	C14	1.525538
C12	H32	1.095412
C12	H33	1.094547
C13	C17	1.394971
C13	C18	1.387653
C14	C16	1.524558
C14	H34	1.095525
C14	H35	1.094329
C15	H36	1.090161
C15	H38	1.091499
C15	H37	1.090622
C16	H39	1.094677
C16	C22	1.521951
C16	H40	1.093198
C17	C19	1.398710
C18	H41	1.081097
C18	C20	1.381314
C19	C21	1.379565
C20	C21	1.379991
C21	H42	1.079982
C22	H44	1.091194
C22	H43	1.090069
C22	H45	1.091232
C23	C24	1.464365
C24	H46	1.082909
C24	C25	1.332288
C25	C26	1.484875
C25	H47	1.085507
C26	H48	1.088499
C26	H50	1.091811
C26	H49	1.091633

Total SCF energy

	Value	Units
Total Energy	-1261.15902019	Eh
Nuclear Repulsion	2404.33254573	Eh
Electronic Energy	-3665.49156592	Eh
One Electron Energy	-6495.80312366	Eh
Two Electron Energy	2830.31155774	Eh
Potential Energy	-2517.20127463	Eh
Kinetic Energy	1256.04225444	Eh
Virial Ratio	2.00407372
Dispersion correction	-0.023570666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.56296	36.15414	-2.40882
y	-33.33983	32.48556	-0.85427
z	-1.04215	2.26438	1.22223
μ [Debye]			7.20098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15902019	Eh
Final Single Point Energy	-1261.18259085
Nuclear Repulsion	2404.33254573	Eh
Dispersion correction	-0.023570666	Eh

Report data

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