meptyl-dinocap_CONF566_gas

Title:	meptyl-dinocap_CONF566_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422071
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_CONF566_gas
O	-0.447088	0.939196	1.190482
O	0.706348	3.383473	1.211756
O	1.908875	3.687560	-0.535411
O	5.283804	0.304770	-1.170657
O	4.791510	-1.741194	-0.774408
O	-1.050627	1.847847	-0.775080
N	1.398422	2.994376	0.305000
N	4.545307	-0.560826	-0.774828
C	0.180352	-1.810489	1.232709
C	-0.431263	-2.614303	0.078133
C	-1.193850	-1.770259	-0.936410
C	-2.012600	-2.602004	-1.923059
C	1.127061	-0.743712	0.725662
C	-3.302529	-3.177731	-1.340014
C	0.866494	-2.730377	2.242245
C	-4.370970	-2.127196	-1.052468
C	0.782480	0.609813	0.723497
C	2.373065	-1.104490	0.232451
C	1.687594	1.562332	0.249237
C	3.243260	-0.147495	-0.254030
C	2.916638	1.193437	-0.257063
C	-5.643518	-2.724762	-0.469829
C	-1.339863	1.531109	0.339979
C	-2.646679	1.648189	0.992335
C	-3.709442	2.057195	0.300325
C	-5.082933	2.182176	0.850360
H	-0.641718	-1.318656	1.755317
H	-1.097650	-3.362176	0.518727
H	0.355128	-3.180042	-0.434452
H	-0.491921	-1.140519	-1.488662
H	-1.860178	-1.081663	-0.409086
H	-1.390026	-3.415134	-2.308942
H	-2.265466	-1.984357	-2.789523
H	-3.713400	-3.910304	-2.041202
H	-3.087887	-3.739533	-0.424102
H	1.311279	-2.166041	3.061638
H	0.140123	-3.421899	2.669865
H	1.652161	-3.334826	1.786962
H	-3.983359	-1.369696	-0.364959
H	-4.605520	-1.595434	-1.979788
H	2.664169	-2.145401	0.217100
H	3.600449	1.937568	-0.638160
H	-6.397568	-1.959567	-0.282737
H	-6.083254	-3.460138	-1.145430
H	-5.446022	-3.229163	0.477509
H	-2.721074	1.374140	2.037536
H	-3.575139	2.316668	-0.745158
H	-5.448721	3.204148	0.734819
H	-5.773685	1.542769	0.296711
H	-5.136121	1.914769	1.904153

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	1.355878
O1	C23	1.367759
O2	N7	1.205226
O3	N7	1.203061
O4	N8	1.204705
O5	N8	1.205771
O6	C23	1.194712
N7	C19	1.462012
N8	C20	1.461985
C9	C13	1.513726
C9	C15	1.528446
C9	H27	1.091246
C9	C10	1.534026
C10	H29	1.095999
C10	C11	1.524220
C10	H28	1.094307
C11	H31	1.093722
C11	C12	1.528276
C11	H30	1.092822
C12	H33	1.093704
C12	H32	1.094388
C12	C14	1.528175
C13	C17	1.396700
C13	C18	1.387784
C14	C16	1.525737
C14	H34	1.094140
C14	H35	1.095713
C15	H36	1.089823
C15	H38	1.090832
C15	H37	1.090264
C16	C22	1.521819
C16	H39	1.093946
C16	H40	1.094398
C17	C19	1.396942
C18	H41	1.080959
C18	C20	1.381934
C19	C21	1.379483
C20	C21	1.380141
C21	H42	1.080076
C22	H45	1.091272
C22	H43	1.090467
C22	H44	1.091138
C23	C24	1.465280
C24	H46	1.083089
C24	C25	1.332527
C25	H47	1.085541
C25	C26	1.484802
C26	H48	1.091594
C26	H50	1.088492
C26	H49	1.092020

Total SCF energy

	Value	Units
Total Energy	-1261.15646029	Eh
Nuclear Repulsion	2464.28898537	Eh
Electronic Energy	-3725.44544566	Eh
One Electron Energy	-6615.59708990	Eh
Two Electron Energy	2890.15164424	Eh
Potential Energy	-2517.18933014	Eh
Kinetic Energy	1256.03286985	Eh
Virial Ratio	2.00407919
Dispersion correction	-0.026345356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.01987	48.52237	-2.49750
y	-31.66713	30.40439	-1.26274
z	0.30526	0.68842	0.99368
μ [Debye]			7.54852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15646029	Eh
Final Single Point Energy	-1261.18280565
Nuclear Repulsion	2464.28898537	Eh
Dispersion correction	-0.026345356	Eh

Report data

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