meptyl-dinocap_CONF181_gas

Title:	meptyl-dinocap_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422167
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_CONF181_gas
O	-0.921739	0.703878	0.696430
O	-0.573788	2.744567	-1.002718
O	1.411914	3.544072	-0.943050
O	4.697448	-1.625226	-0.536398
O	4.905501	0.290180	-1.471186
O	-0.264909	2.350308	2.072873
N	0.611634	2.656901	-0.800818
N	4.286726	-0.535846	-0.849785
C	0.093012	-1.817858	1.469363
C	0.075844	-3.207012	0.819885
C	-0.412653	-3.243951	-0.625056
C	-1.821006	-2.699130	-0.828918
C	0.876855	-0.812958	0.655669
C	-2.298608	-2.819056	-2.270418
C	0.652736	-1.881752	2.891841
C	-3.689423	-2.238811	-2.492183
C	0.353303	0.436040	0.321710
C	2.170443	-1.114488	0.252387
C	1.132887	1.353575	-0.389897
C	2.925078	-0.191002	-0.444287
C	2.425979	1.054864	-0.766419
C	-4.155298	-2.350439	-3.936408
C	-1.154015	1.728399	1.572723
C	-2.593871	1.888156	1.786647
C	-3.051873	2.815667	2.626191
C	-4.487730	3.069676	2.907074
H	-0.939748	-1.476157	1.540317
H	-0.565133	-3.846043	1.435216
H	1.072545	-3.657215	0.876575
H	-0.376754	-4.281107	-0.970967
H	0.283154	-2.695937	-1.268378
H	-1.866199	-1.646804	-0.532707
H	-2.516458	-3.228867	-0.167879
H	-1.586322	-2.311201	-2.929636
H	-2.289928	-3.871583	-2.573465
H	0.063752	-2.566923	3.502791
H	1.684847	-2.236489	2.899657
H	0.634992	-0.903714	3.373050
H	-4.403114	-2.746466	-1.836116
H	-3.693949	-1.188053	-2.187058
H	2.595556	-2.078554	0.494764
H	3.023275	1.777293	-1.302848
H	-5.151432	-1.928504	-4.070373
H	-3.481003	-1.820722	-4.611099
H	-4.192567	-3.391257	-4.261930
H	-3.264928	1.241279	1.235006
H	-2.333268	3.441021	3.146893
H	-4.749319	4.096946	2.646513
H	-5.144784	2.398438	2.357394
H	-4.695069	2.960333	3.973216

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	1.368022
O1	C17	1.355686
O2	N7	1.205684
O3	N7	1.203225
O4	N8	1.205675
O5	N8	1.204716
O6	C23	1.194751
N7	C19	1.462607
N8	C20	1.461996
C9	C10	1.533579
C9	C15	1.529973
C9	C13	1.512062
C9	H27	1.090132
C10	H28	1.094461
C10	H29	1.095130
C10	C11	1.525729
C11	H31	1.094683
C11	H30	1.093908
C11	C12	1.523761
C12	C14	1.523289
C12	H32	1.094154
C12	H33	1.096014
C13	C17	1.394859
C13	C18	1.388138
C14	C16	1.523230
C14	H34	1.095370
C14	H35	1.095320
C15	H38	1.090154
C15	H37	1.091399
C15	H36	1.090698
C16	H39	1.094300
C16	C22	1.521606
C16	H40	1.094173
C17	C19	1.398573
C18	H41	1.081153
C18	C20	1.381179
C19	C21	1.379523
C20	C21	1.380236
C21	H42	1.080010
C22	H44	1.091092
C22	H43	1.090073
C22	H45	1.091172
C23	C24	1.464401
C24	H46	1.083086
C24	C25	1.332245
C25	C26	1.484958
C25	H47	1.085629
C26	H49	1.088315
C26	H48	1.091606
C26	H50	1.091606

Total SCF energy

	Value	Units
Total Energy	-1261.15914917	Eh
Nuclear Repulsion	2447.73271827	Eh
Electronic Energy	-3708.89186743	Eh
One Electron Energy	-6582.56024272	Eh
Two Electron Energy	2873.66837528	Eh
Potential Energy	-2517.20002747	Eh
Kinetic Energy	1256.04087830	Eh
Virial Ratio	2.00407492
Dispersion correction	-0.024652874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.30512	37.95553	-2.34959
y	-28.42198	27.32030	-1.10168
z	0.61105	0.55883	1.16987
μ [Debye]			7.23537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15914917	Eh
Final Single Point Energy	-1261.18380204
Nuclear Repulsion	2447.73271827	Eh
Dispersion correction	-0.024652874	Eh

Report data

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