meptyl-dinocap_CONF15_gas

Title:	meptyl-dinocap_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422181
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_CONF15_gas
O	-0.737036	0.878599	1.638150
O	0.735288	3.374021	-1.139429
O	0.148047	3.323436	0.920035
O	4.046907	0.060600	-2.270439
O	3.852937	-1.914523	-1.465873
O	-2.041074	1.439933	-0.102040
N	0.562464	2.811682	-0.090302
N	3.525879	-0.757326	-1.555413
C	0.069078	-1.827888	1.835908
C	-0.340581	-3.149614	1.169688
C	-1.647845	-3.108789	0.380134
C	-1.670472	-2.264172	-0.890215
C	0.701580	-0.828938	0.890793
C	-0.750099	-2.765385	-1.996481
C	1.038255	-2.077671	2.996698
C	-0.909770	-2.003164	-3.309836
C	0.285342	0.502458	0.830113
C	1.785402	-1.212383	0.113197
C	0.931857	1.398521	-0.026629
C	2.404766	-0.312074	-0.730984
C	1.983036	0.998153	-0.824774
C	-0.468352	-0.547355	-3.237256
C	-1.877072	1.386805	1.081398
C	-2.810400	1.801150	2.130300
C	-3.997870	2.312869	1.808638
C	-5.014085	2.779138	2.785414
H	-0.836154	-1.387886	2.258342
H	-0.466357	-3.883285	1.971037
H	0.472660	-3.543851	0.553413
H	-2.440310	-2.761257	1.051138
H	-1.914229	-4.137535	0.118030
H	-1.451846	-1.220074	-0.659785
H	-2.696618	-2.262416	-1.271752
H	0.297104	-2.710992	-1.680815
H	-0.953659	-3.827041	-2.171261
H	1.325754	-1.146403	3.484778
H	0.577074	-2.720474	3.747105
H	1.951298	-2.569977	2.657199
H	-0.333546	-2.512022	-4.086729
H	-1.955414	-2.054410	-3.628970
H	2.145021	-2.230875	0.158921
H	2.460696	1.695672	-1.496937
H	-0.586570	-0.051028	-4.200474
H	-1.037857	0.026676	-2.505993
H	0.585453	-0.472621	-2.963567
H	-2.499224	1.691656	3.161775
H	-4.250818	2.407293	0.757199
H	-5.233940	3.836828	2.627553
H	-5.955347	2.244732	2.642917
H	-4.693859	2.645364	3.817013

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	1.366722
O1	C17	1.356342
O2	N7	1.202814
O3	N7	1.205991
O4	N8	1.204880
O5	N8	1.205856
O6	C23	1.195928
N7	C19	1.462029
N8	C20	1.461105
C9	C13	1.513672
C9	C10	1.535783
C9	C15	1.532687
C9	H27	1.091557
C10	H28	1.093733
C10	H29	1.093882
C10	C11	1.527744
C11	C12	1.525672
C11	H30	1.095000
C11	H31	1.094521
C12	H32	1.091346
C12	H33	1.094783
C12	C14	1.523852
C13	C17	1.396263
C13	C18	1.387932
C14	C16	1.526885
C14	H35	1.095033
C14	H34	1.095097
C15	H36	1.090017
C15	H38	1.091454
C15	H37	1.090410
C16	C22	1.522990
C16	H40	1.094461
C16	H39	1.092947
C17	C19	1.398184
C18	H41	1.081084
C18	C20	1.380873
C19	C21	1.379242
C20	C21	1.379619
C21	H42	1.080044
C22	H43	1.090002
C22	H44	1.090226
C22	H45	1.091328
C23	C24	1.463892
C24	H46	1.082940
C24	C25	1.332444
C25	H47	1.085552
C25	C26	1.484652
C26	H50	1.088410
C26	H48	1.091771
C26	H49	1.091728

Total SCF energy

	Value	Units
Total Energy	-1261.15480501	Eh
Nuclear Repulsion	2551.75694904	Eh
Electronic Energy	-3812.91175405	Eh
One Electron Energy	-6790.84405986	Eh
Two Electron Energy	2977.93230581	Eh
Potential Energy	-2517.19277677	Eh
Kinetic Energy	1256.03797177	Eh
Virial Ratio	2.00407379
Dispersion correction	-0.029607011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.80826	23.95166	-1.85660
y	-23.97345	23.13284	-0.84062
z	3.85688	-1.90399	1.95289
μ [Debye]			7.17462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15480501	Eh
Final Single Point Energy	-1261.18441202
Nuclear Repulsion	2551.75694904	Eh
Dispersion correction	-0.029607011	Eh

Report data

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