meptyl-dinocap_CONF230_gas

Title:	meptyl-dinocap_CONF230_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422138
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_CONF230_gas
O	-0.348850	0.770348	1.179464
O	0.469887	3.317234	0.995448
O	1.702677	3.669803	-0.719935
O	5.409454	0.650875	-1.192975
O	5.139171	-1.416833	-0.706583
O	-1.141761	1.381875	-0.829496
N	1.240677	2.964349	0.138437
N	4.765240	-0.271919	-0.763048
C	0.476168	-1.879650	1.207144
C	-0.461253	-2.313969	0.067687
C	-1.624711	-3.188236	0.525810
C	-2.718802	-3.338916	-0.529760
C	1.371352	-0.763472	0.717519
C	-3.519939	-2.063448	-0.770639
C	1.250661	-3.059874	1.784240
C	-4.646306	-2.237688	-1.780732
C	0.893191	0.550606	0.681454
C	2.652162	-1.009163	0.249775
C	1.688367	1.572572	0.162457
C	3.421441	0.019466	-0.266053
C	2.953338	1.314407	-0.328949
C	-5.439257	-0.957004	-1.997419
C	-1.332458	1.210586	0.338438
C	-2.587042	1.379513	1.073754
C	-3.701319	1.722065	0.428617
C	-5.026806	1.916563	1.067913
H	-0.144289	-1.476139	2.011782
H	0.125334	-2.843786	-0.690664
H	-0.851123	-1.430354	-0.439953
H	-2.066003	-2.760917	1.433659
H	-1.255951	-4.178092	0.806253
H	-3.405003	-4.131638	-0.217401
H	-2.275895	-3.680353	-1.471457
H	-3.939143	-1.718529	0.181481
H	-2.864233	-1.258279	-1.115594
H	1.784100	-3.621357	1.014912
H	1.974733	-2.740893	2.534567
H	0.568542	-3.757322	2.268663
H	-4.230101	-2.575089	-2.734411
H	-5.318751	-3.033612	-1.446642
H	3.054273	-2.011275	0.275942
H	3.555518	2.109611	-0.743029
H	-6.239380	-1.094818	-2.724726
H	-5.898476	-0.616313	-1.066928
H	-4.797727	-0.152914	-2.362450
H	-2.577078	1.216462	2.144239
H	-3.650002	1.874608	-0.644872
H	-5.386310	2.933076	0.896162
H	-5.765997	1.249120	0.620093
H	-5.003160	1.737180	2.141255

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	1.356085
O1	C23	1.366974
O2	N7	1.205451
O3	N7	1.203292
O4	N8	1.204740
O5	N8	1.205753
O6	C23	1.195732
N7	C19	1.462206
N8	C20	1.462089
C9	C13	1.512263
C9	H27	1.093266
C9	C15	1.525060
C9	C10	1.538101
C10	H29	1.091088
C10	H28	1.095393
C10	C11	1.525731
C11	C12	1.527733
C11	H30	1.096143
C11	H31	1.092908
C12	H32	1.094006
C12	C14	1.525340
C12	H33	1.095235
C13	C17	1.398835
C13	C18	1.385505
C14	H35	1.094185
C14	C16	1.522941
C14	H34	1.096008
C15	H36	1.091644
C15	H38	1.089213
C15	H37	1.090422
C16	H39	1.093878
C16	H40	1.094209
C16	C22	1.521800
C17	C19	1.395019
C18	H41	1.080096
C18	C20	1.384177
C19	C21	1.381405
C20	C21	1.378386
C21	H42	1.080015
C22	H43	1.090030
C22	H44	1.092138
C22	H45	1.091499
C23	C24	1.463970
C24	H46	1.082877
C24	C25	1.332350
C25	H47	1.085487
C25	C26	1.484400
C26	H49	1.091983
C26	H50	1.088485
C26	H48	1.091806

Total SCF energy

	Value	Units
Total Energy	-1261.15802039	Eh
Nuclear Repulsion	2458.25675235	Eh
Electronic Energy	-3719.41477273	Eh
One Electron Energy	-6603.53147288	Eh
Two Electron Energy	2884.11670015	Eh
Potential Energy	-2517.19238990	Eh
Kinetic Energy	1256.03436951	Eh
Virial Ratio	2.00407923
Dispersion correction	-0.026848882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.79846	49.45737	-2.34109
y	-30.20881	28.83879	-1.37001
z	0.41178	0.75360	1.16539
μ [Debye]			7.50402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15802039	Eh
Final Single Point Energy	-1261.18486927
Nuclear Repulsion	2458.25675235	Eh
Dispersion correction	-0.026848882	Eh

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