meptyl-dinocap_CONF409_gas

Title:	meptyl-dinocap_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422098
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_CONF409_gas
O	-0.941353	1.231769	0.898373
O	-0.308125	3.284370	-0.719142
O	1.795310	3.687977	-0.725985
O	3.975161	-2.053853	-0.982618
O	4.510256	-0.142704	-1.786867
O	0.099942	2.662455	2.280378
N	0.846521	2.959932	-0.595338
N	3.779617	-0.879717	-1.175100
C	-0.409457	-1.498086	1.408072
C	-1.120889	-2.483898	0.472800
C	-1.994687	-1.815323	-0.582431
C	-2.817509	-2.794496	-1.414469
C	0.517970	-0.593588	0.627597
C	-1.988295	-3.727025	-2.289195
C	0.332480	-2.229591	2.526133
C	-2.841710	-4.596828	-3.204031
C	0.230066	0.754939	0.412431
C	1.682664	-1.113892	0.080820
C	1.124905	1.553722	-0.306232
C	2.554342	-0.305017	-0.622324
C	2.299142	1.037633	-0.813895
C	-2.014648	-5.522218	-4.084064
C	-0.919799	2.237677	1.825557
C	-2.288123	2.646391	2.150244
C	-2.511895	3.599389	3.053923
C	-3.855762	4.095662	3.444982
H	-1.177755	-0.883309	1.879220
H	-1.741954	-3.144295	1.087291
H	-0.374919	-3.130686	-0.000987
H	-1.375196	-1.211974	-1.253924
H	-2.672088	-1.113268	-0.087085
H	-3.495917	-2.222282	-2.054638
H	-3.459222	-3.387202	-0.753314
H	-1.296373	-3.132303	-2.896443
H	-1.362070	-4.373934	-1.666593
H	-0.373650	-2.799294	3.130746
H	1.069031	-2.937476	2.142801
H	0.850588	-1.533316	3.185289
H	-3.534708	-5.188710	-2.598237
H	-3.466053	-3.954570	-3.832604
H	1.919210	-2.160126	0.215352
H	2.989883	1.668794	-1.353322
H	-2.646700	-6.133859	-4.728095
H	-1.339153	-4.956613	-4.727833
H	-1.403936	-6.198860	-3.484070
H	-3.101621	2.160866	1.625323
H	-1.658258	4.058539	3.542933
H	-3.937445	5.166631	3.248311
H	-4.658091	3.587057	2.913126
H	-4.015134	3.966438	4.517431

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	1.368205
O1	C17	1.354891
O2	N7	1.205734
O3	N7	1.203046
O4	N8	1.205770
O5	N8	1.204691
O6	C23	1.194642
N7	C19	1.462363
N8	C20	1.461896
C9	H27	1.090969
C9	C13	1.512408
C9	C15	1.528277
C9	C10	1.533850
C10	H29	1.095116
C10	C11	1.524476
C10	H28	1.095192
C11	C12	1.525812
C11	H30	1.094852
C11	H31	1.094130
C12	H32	1.094295
C12	C14	1.523926
C12	H33	1.095546
C13	C18	1.387874
C13	C17	1.395604
C14	H34	1.095993
C14	H35	1.094661
C14	C16	1.523745
C15	H38	1.089826
C15	H37	1.091124
C15	H36	1.090293
C16	C22	1.521459
C16	H40	1.094259
C16	H39	1.094329
C17	C19	1.398309
C18	C20	1.381489
C18	H41	1.081045
C19	C21	1.379457
C20	C21	1.380049
C21	H42	1.080032
C22	H44	1.091165
C22	H45	1.091241
C22	H43	1.090124
C23	C24	1.464507
C24	H46	1.083077
C24	C25	1.332259
C25	C26	1.484989
C25	H47	1.085654
C26	H49	1.088706
C26	H48	1.091937
C26	H50	1.091900

Total SCF energy

	Value	Units
Total Energy	-1261.15888151	Eh
Nuclear Repulsion	2406.60024812	Eh
Electronic Energy	-3667.75912964	Eh
One Electron Energy	-6500.35601995	Eh
Two Electron Energy	2832.59689031	Eh
Potential Energy	-2517.19759479	Eh
Kinetic Energy	1256.03871328	Eh
Virial Ratio	2.00407644
Dispersion correction	-0.023733595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.72957	35.25953	-2.47004
y	-35.40607	34.65395	-0.75213
z	-1.16648	2.41809	1.25161
μ [Debye]			7.29338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15888151	Eh
Final Single Point Energy	-1261.18261511
Nuclear Repulsion	2406.60024812	Eh
Dispersion correction	-0.023733595	Eh

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