meptyl-dinocap_CONF41_gas

Title:	meptyl-dinocap_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422097
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_CONF41_gas
O	-0.481060	0.699439	1.316440
O	1.409603	3.536922	-0.795273
O	0.413158	3.237450	1.077424
O	5.047703	0.468681	-1.549244
O	4.810340	-1.584100	-0.987681
O	-1.346613	1.414765	-0.627672
N	1.053682	2.855658	0.129945
N	4.441185	-0.437336	-1.036803
C	0.448319	-1.978798	1.464236
C	0.045674	-3.073423	0.467177
C	-1.015865	-2.668547	-0.551458
C	-2.398288	-2.450622	0.060612
C	1.201968	-0.855962	0.783266
C	-3.532768	-2.403153	-0.958883
C	1.286169	-2.558122	2.606205
C	-3.423948	-1.282040	-1.985181
C	0.722044	0.453149	0.741029
C	2.433459	-1.122248	0.198498
C	1.478819	1.456669	0.127196
C	3.153543	-0.120574	-0.421552
C	2.688640	1.178363	-0.472178
C	-4.632433	-1.221089	-2.908074
C	-1.489274	1.197926	0.539459
C	-2.704705	1.370724	1.337444
C	-3.828221	1.802844	0.765774
C	-5.117080	2.005782	1.474031
H	-0.459755	-1.572347	1.910235
H	-0.322934	-3.931934	1.038048
H	0.938551	-3.430693	-0.055873
H	-1.086577	-3.463552	-1.300359
H	-0.693490	-1.775755	-1.095867
H	-2.414269	-1.530306	0.652660
H	-2.602467	-3.261735	0.767654
H	-3.587343	-3.365412	-1.480240
H	-4.481157	-2.301957	-0.421342
H	1.589821	-1.785099	3.311899
H	0.709777	-3.303557	3.154761
H	2.189482	-3.050626	2.242621
H	-3.306103	-0.324940	-1.470528
H	-2.518537	-1.407809	-2.584136
H	2.830769	-2.127773	0.218474
H	3.254360	1.959115	-0.958884
H	-5.552207	-1.046483	-2.346488
H	-4.536463	-0.419785	-3.640780
H	-4.760223	-2.155171	-3.457930
H	-2.658642	1.137921	2.394124
H	-3.813034	2.029575	-0.295829
H	-5.441522	3.044166	1.383294
H	-5.901225	1.397203	1.019303
H	-5.055458	1.755627	2.531528

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	1.356177
O1	C23	1.366998
O2	N7	1.202842
O3	N7	1.205717
O4	N8	1.204710
O5	N8	1.205718
O6	C23	1.195645
N7	C19	1.462163
N8	C20	1.461812
C9	C13	1.514090
C9	C15	1.530262
C9	H27	1.090282
C9	C10	1.534423
C10	H29	1.094739
C10	H28	1.094900
C10	C11	1.525912
C11	H31	1.094251
C11	C12	1.527486
C11	H30	1.094480
C12	C14	1.525997
C12	H32	1.094421
C12	H33	1.095218
C13	C17	1.394949
C13	C18	1.389040
C14	H35	1.094821
C14	C16	1.523819
C14	H34	1.095780
C15	H36	1.089850
C15	H38	1.091205
C15	H37	1.090328
C16	H40	1.092856
C16	C22	1.521802
C16	H39	1.093067
C17	C19	1.398768
C18	H41	1.081358
C18	C20	1.380700
C19	C21	1.378539
C20	C21	1.380556
C21	H42	1.080044
C22	H43	1.091719
C22	H45	1.091412
C22	H44	1.090026
C23	C24	1.464210
C24	H46	1.083001
C24	C25	1.332600
C25	H47	1.085651
C25	C26	1.484577
C26	H49	1.091801
C26	H50	1.088428
C26	H48	1.091667

Total SCF energy

	Value	Units
Total Energy	-1261.15729722	Eh
Nuclear Repulsion	2493.54082292	Eh
Electronic Energy	-3754.69812013	Eh
One Electron Energy	-6674.18301498	Eh
Two Electron Energy	2919.48489485	Eh
Potential Energy	-2517.19023969	Eh
Kinetic Energy	1256.03294247	Eh
Virial Ratio	2.00407979
Dispersion correction	-0.027421051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.18668	43.02067	-2.16601
y	-27.37010	26.15394	-1.21616
z	1.20709	0.17665	1.38374
μ [Debye]			7.22756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15729722	Eh
Final Single Point Energy	-1261.18471827
Nuclear Repulsion	2493.54082292	Eh
Dispersion correction	-0.027421051	Eh

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