meptyl-dinocap_CONF788_gas

Title:	meptyl-dinocap_CONF788_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422034
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_CONF788_gas
O	-0.663022	1.703773	0.407869
O	0.720687	3.904533	-0.258822
O	2.747750	3.843037	0.429027
O	4.163791	-2.005836	-0.784567
O	5.168181	-0.115078	-0.816374
O	0.020906	2.474448	2.401757
N	1.722903	3.322355	0.073704
N	4.188442	-0.804264	-0.687701
C	-0.688948	-1.089108	0.256129
C	-0.761885	-2.307205	-0.671075
C	-2.145204	-2.944787	-0.726883
C	-2.207233	-4.121285	-1.692965
C	0.561472	-0.267944	0.032187
C	-3.595208	-4.738831	-1.797762
C	-0.769093	-1.483906	1.734068
C	-3.659469	-5.913262	-2.765969
C	0.535279	1.123246	0.156671
C	1.772462	-0.880111	-0.254437
C	1.711086	1.861943	0.003339
C	2.925791	-0.129570	-0.392276
C	2.917049	1.242713	-0.257471
C	-5.054993	-6.508365	-2.883281
C	-0.825636	2.423358	1.559937
C	-2.148166	3.051147	1.578420
C	-2.519745	3.808114	2.609829
C	-3.824903	4.507627	2.719690
H	-1.551634	-0.459696	0.025580
H	-0.035476	-3.065308	-0.359274
H	-0.475789	-2.006472	-1.683893
H	-2.878464	-2.188914	-1.028284
H	-2.449537	-3.282798	0.268184
H	-1.489681	-4.887081	-1.379670
H	-1.881336	-3.793293	-2.685857
H	-3.925003	-5.067374	-0.806156
H	-4.310728	-3.971284	-2.112311
H	-0.704941	-0.616204	2.390633
H	-1.705834	-1.993673	1.956823
H	0.049475	-2.155462	1.999262
H	-3.316322	-5.587793	-3.752653
H	-2.956178	-6.687027	-2.444154
H	1.822258	-1.953958	-0.361957
H	3.822341	1.822847	-0.359175
H	-5.772486	-5.767085	-3.238996
H	-5.076412	-7.346512	-3.579844
H	-5.412830	-6.872881	-1.919028
H	-2.797496	2.896279	0.725710
H	-1.823069	3.938552	3.432013
H	-4.350125	4.198994	3.625258
H	-3.671964	5.585142	2.804386
H	-4.471093	4.319170	1.864469

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	1.368030
O1	C17	1.355005
O2	N7	1.205795
O3	N7	1.203194
O4	N8	1.205722
O5	N8	1.204750
O6	C23	1.194950
N7	C19	1.462154
N8	C20	1.461771
C9	C13	1.512617
C9	C15	1.531859
C9	C10	1.532575
C9	H27	1.092492
C10	H29	1.094574
C10	H28	1.095267
C10	C11	1.524204
C11	H31	1.094088
C11	H30	1.095380
C11	C12	1.523584
C12	H32	1.095207
C12	C14	1.522767
C12	H33	1.095273
C13	C18	1.386866
C13	C17	1.396994
C14	H34	1.095440
C14	H35	1.095463
C14	C16	1.523431
C15	H36	1.090000
C15	H38	1.091498
C15	H37	1.089480
C16	H40	1.094027
C16	H39	1.094178
C16	C22	1.521643
C17	C19	1.397035
C18	C20	1.382924
C18	H41	1.080365
C19	C21	1.380512
C20	C21	1.378916
C21	H42	1.080024
C22	H43	1.091249
C22	H44	1.090023
C22	H45	1.091193
C23	C24	1.464085
C24	H46	1.082926
C24	C25	1.332244
C25	H47	1.085522
C25	C26	1.484865
C26	H49	1.091605
C26	H48	1.091405
C26	H50	1.088338

Total SCF energy

	Value	Units
Total Energy	-1261.15936396	Eh
Nuclear Repulsion	2339.74814248	Eh
Electronic Energy	-3600.90750644	Eh
One Electron Energy	-6366.60505183	Eh
Two Electron Energy	2765.69754538	Eh
Potential Energy	-2517.19794404	Eh
Kinetic Energy	1256.03858008	Eh
Virial Ratio	2.00407693
Dispersion correction	-0.022604566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.22327	49.40211	-2.82116
y	-41.89942	41.33904	-0.56039
z	-6.02377	6.28928	0.26551
μ [Debye]			7.34200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15936396	Eh
Final Single Point Energy	-1261.18196852
Nuclear Repulsion	2339.74814248	Eh
Dispersion correction	-0.022604566	Eh

Report data

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