meptyl-dinocap_CONF532_gas

Title:	meptyl-dinocap_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422077
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_CONF532_gas
O	-0.636860	0.826278	1.558088
O	0.994067	3.400356	-1.065919
O	0.259035	3.293706	0.943117
O	4.394334	0.134844	-2.051005
O	4.180481	-1.854162	-1.287024
O	-1.848340	1.410918	-0.239733
N	0.750162	2.810265	-0.046484
N	3.839323	-0.701935	-1.385330
C	0.118096	-1.875770	1.690930
C	0.014900	-3.247251	1.011315
C	-0.529422	-3.243496	-0.414380
C	-1.911167	-2.614102	-0.562741
C	0.851902	-0.852307	0.854850
C	-2.432074	-2.601743	-2.005927
C	0.786048	-1.997570	3.062145
C	-2.170854	-1.303361	-2.768030
C	0.433099	0.478522	0.801768
C	1.991499	-1.211210	0.148927
C	1.125237	1.398392	0.008800
C	2.656622	-0.286764	-0.633277
C	2.227526	1.021011	-0.729867
C	-0.705729	-0.917907	-2.915503
C	-1.748496	1.339834	0.949767
C	-2.736132	1.733717	1.955771
C	-3.906303	2.251083	1.583935
C	-4.969622	2.699509	2.518107
H	-0.898688	-1.517220	1.855759
H	-0.630147	-3.866426	1.642545
H	0.990232	-3.745119	1.025670
H	-0.578377	-4.279829	-0.761206
H	0.177464	-2.748834	-1.084689
H	-1.905762	-1.586820	-0.185477
H	-2.608080	-3.161751	0.079280
H	-2.001917	-3.445103	-2.557161
H	-3.511045	-2.774478	-2.000291
H	0.803321	-1.041896	3.585758
H	0.248065	-2.711502	3.687258
H	1.815862	-2.347184	2.969741
H	-2.618671	-1.390900	-3.761715
H	-2.698946	-0.486515	-2.269058
H	2.350921	-2.229792	0.191041
H	2.741830	1.736009	-1.355028
H	-0.123928	-1.713675	-3.384817
H	-0.601114	-0.024733	-3.531299
H	-0.248661	-0.689296	-1.952054
H	-2.478289	1.605600	2.999708
H	-4.106446	2.365308	0.523144
H	-5.179613	3.760837	2.371680
H	-5.903463	2.170428	2.318627
H	-4.700606	2.543867	3.561239

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	1.367307
O1	C17	1.355642
O2	N7	1.202890
O3	N7	1.205915
O4	N8	1.204724
O5	N8	1.205686
O6	C23	1.195798
N7	C19	1.461890
N8	C20	1.461757
C9	C13	1.511614
C9	C15	1.530106
C9	C10	1.534108
C9	H27	1.090677
C10	C11	1.526076
C10	H29	1.095149
C10	H28	1.094493
C11	H31	1.092562
C11	H30	1.093925
C11	C12	1.525571
C12	H32	1.094379
C12	H33	1.094440
C12	C14	1.534367
C13	C17	1.396180
C13	C18	1.387739
C14	C16	1.528016
C14	H35	1.092725
C14	H34	1.095514
C15	H36	1.089854
C15	H38	1.091460
C15	H37	1.090821
C16	H40	1.093202
C16	C22	1.522141
C16	H39	1.093441
C17	C19	1.397861
C18	H41	1.080957
C18	C20	1.381605
C19	C21	1.379524
C20	C21	1.379757
C21	H42	1.080073
C22	H44	1.089912
C22	H43	1.091785
C22	H45	1.090600
C23	C24	1.463767
C24	H46	1.082913
C24	C25	1.332377
C25	H47	1.085533
C25	C26	1.484726
C26	H50	1.088448
C26	H48	1.091767
C26	H49	1.091686

Total SCF energy

	Value	Units
Total Energy	-1261.15463023	Eh
Nuclear Repulsion	2540.61355340	Eh
Electronic Energy	-3801.76818364	Eh
One Electron Energy	-6768.54414632	Eh
Two Electron Energy	2966.77596269	Eh
Potential Energy	-2517.18906081	Eh
Kinetic Energy	1256.03443057	Eh
Virial Ratio	2.00407648
Dispersion correction	-0.029020509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74521	28.76331	-1.98190
y	-24.39308	23.53959	-0.85348
z	3.41085	-1.61340	1.79746
μ [Debye]			7.13843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15463023	Eh
Final Single Point Energy	-1261.18365074
Nuclear Repulsion	2540.6135534	Eh
Dispersion correction	-0.029020509	Eh

Report data

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