meptyl-dinocap_CONF198_gas

Title:	meptyl-dinocap_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422154
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_CONF198_gas
O	-0.937820	0.621400	0.972838
O	-0.852716	2.555869	-0.875660
O	1.093995	3.431447	-1.046347
O	4.581622	-1.621334	-0.765569
O	4.628653	0.254263	-1.798043
O	-0.189280	2.343103	2.199572
N	0.350058	2.523314	-0.784681
N	4.106553	-0.558103	-1.077766
C	0.203232	-1.875641	1.682216
C	-0.024862	-3.199086	0.934230
C	-0.712706	-3.065377	-0.421048
C	-2.140369	-2.528384	-0.361576
C	0.886520	-0.856858	0.797806
C	-2.711840	-2.156000	-1.728160
C	0.999758	-2.099962	2.967733
C	-2.083895	-0.907401	-2.340994
C	0.294864	0.364262	0.474459
C	2.138354	-1.141604	0.269193
C	0.961399	1.263686	-0.363787
C	2.786159	-0.231065	-0.542431
C	2.215268	0.983903	-0.864791
C	-2.701225	-0.536302	-3.681201
C	-1.110814	1.693753	1.805477
C	-2.515904	1.907833	2.151914
C	-3.544275	1.276958	1.585756
C	-4.969195	1.536758	1.918913
H	-0.770935	-1.483588	1.973240
H	-0.611911	-3.853466	1.586261
H	0.935195	-3.707526	0.797318
H	-0.728037	-4.047367	-0.902288
H	-0.099517	-2.434811	-1.069848
H	-2.193441	-1.647021	0.284060
H	-2.778711	-3.281108	0.110998
H	-2.599767	-2.999571	-2.418135
H	-3.789997	-1.993776	-1.631261
H	1.990580	-2.510980	2.766598
H	1.131976	-1.170878	3.521879
H	0.479670	-2.805606	3.616538
H	-2.187155	-0.067650	-1.646670
H	-1.008123	-1.052611	-2.473314
H	2.614949	-2.084721	0.498642
H	2.727036	1.694623	-1.496822
H	-3.772850	-0.352431	-3.587550
H	-2.248661	0.366175	-4.091700
H	-2.569199	-1.334522	-4.413392
H	-2.675942	2.673472	2.901050
H	-3.361387	0.530628	0.820048
H	-5.458713	0.619978	2.253188
H	-5.082987	2.290846	2.695552
H	-5.511432	1.871496	1.032532

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	1.368633
O1	C17	1.354257
O2	N7	1.206649
O3	N7	1.202754
O4	N8	1.205661
O5	N8	1.204710
O6	C23	1.194232
N7	C19	1.462037
N8	C20	1.461841
C9	C15	1.528832
C9	C10	1.537211
C9	C13	1.512277
C9	H27	1.089680
C10	H28	1.094525
C10	H29	1.094973
C10	C11	1.525708
C11	H30	1.093678
C11	H31	1.092957
C11	C12	1.526473
C12	C14	1.527351
C12	H32	1.093830
C12	H33	1.094258
C13	C18	1.388380
C13	C17	1.394899
C14	H35	1.094591
C14	H34	1.095554
C14	C16	1.526067
C15	H37	1.089842
C15	H36	1.091384
C15	H38	1.090584
C16	H39	1.094500
C16	H40	1.093563
C16	C22	1.521501
C17	C19	1.398531
C18	C20	1.381110
C18	H41	1.081323
C19	C21	1.378938
C20	C21	1.380572
C21	H42	1.080043
C22	H45	1.091187
C22	H43	1.091311
C22	H44	1.089857
C23	C24	1.462917
C24	H46	1.083060
C24	C25	1.332698
C25	H47	1.084788
C25	C26	1.486232
C26	H49	1.088469
C26	H48	1.091720
C26	H50	1.091669

Total SCF energy

	Value	Units
Total Energy	-1261.15557676	Eh
Nuclear Repulsion	2535.95263312	Eh
Electronic Energy	-3797.10820988	Eh
One Electron Energy	-6758.76659387	Eh
Two Electron Energy	2961.65838400	Eh
Potential Energy	-2517.19025427	Eh
Kinetic Energy	1256.03467752	Eh
Virial Ratio	2.00407704
Dispersion correction	-0.028538611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.92138	33.61603	-2.30535
y	-25.43179	23.93854	-1.49325
z	0.68683	0.28728	0.97412
μ [Debye]			7.40765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15557676	Eh
Final Single Point Energy	-1261.18411537
Nuclear Repulsion	2535.95263312	Eh
Dispersion correction	-0.028538611	Eh

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