meptyl-dinocap_CONF204_gas

Title:	meptyl-dinocap_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422149
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_CONF204_gas
O	-0.898847	0.592465	0.925181
O	-0.788709	2.559229	-0.889085
O	1.151540	3.461177	-0.982289
O	4.671566	-1.575428	-0.744659
O	4.730308	0.326148	-1.728014
O	-0.198172	2.300352	2.198886
N	0.411230	2.539161	-0.763025
N	4.197284	-0.507027	-1.040475
C	0.253550	-1.907418	1.619132
C	-0.009787	-3.190978	0.815801
C	-0.791304	-2.991929	-0.479448
C	-2.228452	-2.521373	-0.277081
C	0.943228	-0.866594	0.765318
C	-2.950543	-2.163237	-1.573396
C	1.063022	-2.201873	2.882130
C	-2.389986	-0.933125	-2.282284
C	0.347441	0.355341	0.451707
C	2.206596	-1.132025	0.254139
C	1.024723	1.276703	-0.353517
C	2.864124	-0.200239	-0.524997
C	2.291351	1.017582	-0.832872
C	-3.206760	-0.535806	-3.503034
C	-1.103770	1.653424	1.765941
C	-2.520309	1.858177	2.068411
C	-3.527238	1.243361	1.448574
C	-4.963822	1.497303	1.732176
H	-0.708748	-1.510069	1.941384
H	-0.544633	-3.890551	1.466044
H	0.945691	-3.674295	0.586911
H	-0.805174	-3.938216	-1.027997
H	-0.249082	-2.291567	-1.120100
H	-2.253616	-1.650778	0.384330
H	-2.784315	-3.306992	0.244221
H	-2.930540	-3.018776	-2.257286
H	-4.007911	-1.988013	-1.349674
H	1.231730	-1.297733	3.466656
H	0.530628	-2.913968	3.513454
H	2.037340	-2.636541	2.652648
H	-2.346871	-0.092103	-1.582781
H	-1.356463	-1.114480	-2.588843
H	2.686297	-2.075870	0.473717
H	2.810904	1.745473	-1.438491
H	-2.790479	0.345141	-3.991270
H	-3.235040	-1.339825	-4.240209
H	-4.238371	-0.304410	-3.232280
H	-2.707737	2.606161	2.828979
H	-3.316559	0.516740	0.671178
H	-5.107934	2.232322	2.521981
H	-5.470636	1.854255	0.833484
H	-5.466231	0.573055	2.024177

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	1.369126
O1	C17	1.354119
O2	N7	1.206709
O3	N7	1.202601
O4	N8	1.205791
O5	N8	1.204577
O6	C23	1.194180
N7	C19	1.462146
N8	C20	1.461900
C9	C15	1.528762
C9	H27	1.089839
C9	C10	1.536949
C9	C13	1.512603
C10	H29	1.094954
C10	H28	1.094659
C10	C11	1.525798
C11	C12	1.525703
C11	H30	1.093873
C11	H31	1.093136
C12	H32	1.093633
C12	H33	1.094503
C12	C14	1.526470
C13	C18	1.388473
C13	C17	1.395148
C14	H35	1.094889
C14	H34	1.095469
C14	C16	1.526408
C15	H36	1.089772
C15	H38	1.091281
C15	H37	1.090455
C16	H40	1.093178
C16	C22	1.521582
C16	H39	1.094752
C17	C19	1.398572
C18	C20	1.381167
C18	H41	1.081282
C19	C21	1.378866
C20	C21	1.380559
C21	H42	1.080062
C22	H45	1.091363
C22	H44	1.091180
C22	H43	1.089831
C23	C24	1.462872
C24	H46	1.083085
C24	C25	1.332705
C25	C26	1.486166
C25	H47	1.084762
C26	H48	1.088491
C26	H50	1.091748
C26	H49	1.091752

Total SCF energy

	Value	Units
Total Energy	-1261.15585001	Eh
Nuclear Repulsion	2529.33163835	Eh
Electronic Energy	-3790.48748837	Eh
One Electron Energy	-6745.49702982	Eh
Two Electron Energy	2955.00954145	Eh
Potential Energy	-2517.18979937	Eh
Kinetic Energy	1256.03394936	Eh
Virial Ratio	2.00407784
Dispersion correction	-0.028332442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.08647	35.78396	-2.30251
y	-25.78075	24.26008	-1.52067
z	0.47001	0.40303	0.87304
μ [Debye]			7.35639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15585001	Eh
Final Single Point Energy	-1261.18418246
Nuclear Repulsion	2529.33163835	Eh
Dispersion correction	-0.028332442	Eh

Report data

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