meptyl-dinocap_CONF486_gas

Title:	meptyl-dinocap_CONF486_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422086
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_CONF486_gas
O	-0.951777	1.214331	0.923463
O	1.770595	3.706482	-0.672941
O	-0.327311	3.276665	-0.675815
O	4.066015	-1.986457	-0.837827
O	4.572891	-0.073550	-1.655958
O	0.074055	2.628261	2.332931
N	0.830558	2.966334	-0.545938
N	3.847251	-0.819723	-1.049278
C	-0.379808	-1.513537	1.444801
C	-0.804715	-2.723074	0.605427
C	-1.567981	-2.361439	-0.661115
C	-1.987124	-3.582638	-1.469741
C	0.534275	-0.593269	0.666019
C	-2.759817	-3.217925	-2.731281
C	0.289210	-1.942609	2.751261
C	-3.245087	-4.416293	-3.541879
C	0.229765	0.750429	0.449020
C	1.726005	-1.089891	0.156183
C	1.125476	1.564104	-0.253247
C	2.597757	-0.267285	-0.529628
C	2.318957	1.068751	-0.735373
C	-2.125081	-5.267334	-4.125949
C	-0.940681	2.215849	1.855795
C	-2.309633	2.640405	2.155215
C	-2.534617	3.612210	3.038299
C	-3.876426	4.136441	3.398236
H	-1.287852	-0.966458	1.702674
H	-1.429403	-3.365321	1.233986
H	0.071450	-3.329217	0.349180
H	-0.956158	-1.709125	-1.292488
H	-2.453807	-1.774956	-0.394734
H	-2.601409	-4.241957	-0.846378
H	-1.093735	-4.159024	-1.728622
H	-3.622836	-2.605625	-2.451701
H	-2.134951	-2.581187	-3.366930
H	0.574186	-1.081451	3.355494
H	-0.391069	-2.556910	3.342122
H	1.188913	-2.532916	2.569378
H	-3.890507	-5.040056	-2.915776
H	-3.878287	-4.054523	-4.356020
H	1.981637	-2.129748	0.305332
H	3.008056	1.710974	-1.263702
H	-1.520655	-5.740578	-3.351696
H	-2.522930	-6.064388	-4.754253
H	-1.454989	-4.666826	-4.743978
H	-3.120619	2.157137	1.624700
H	-1.682011	4.069290	3.530682
H	-4.679388	3.620903	2.874529
H	-4.048559	4.045023	4.472305
H	-3.942263	5.201045	3.165347

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	1.368358
O1	C17	1.355117
O2	N7	1.203170
O3	N7	1.205750
O4	N8	1.205752
O5	N8	1.204736
O6	C23	1.194752
N7	C19	1.462496
N8	C20	1.461663
C9	C13	1.512925
C9	C15	1.529224
C9	C10	1.532343
C9	H27	1.091026
C10	H29	1.095781
C10	H28	1.094442
C10	C11	1.522328
C11	H30	1.094748
C11	H31	1.095267
C11	C12	1.523445
C12	H33	1.094250
C12	C14	1.523664
C12	H32	1.095732
C13	C18	1.388087
C13	C17	1.394754
C14	H34	1.094476
C14	C16	1.525989
C14	H35	1.095419
C15	H36	1.089909
C15	H38	1.091334
C15	H37	1.090533
C16	H39	1.094373
C16	C22	1.523096
C16	H40	1.092998
C17	C19	1.399123
C18	C20	1.380930
C18	H41	1.081155
C19	C21	1.379209
C20	C21	1.380236
C21	H42	1.080018
C22	H45	1.091601
C22	H43	1.090302
C22	H44	1.090112
C23	C24	1.464216
C24	H46	1.082909
C24	C25	1.332239
C25	C26	1.484865
C25	H47	1.085495
C26	H48	1.088484
C26	H50	1.091766
C26	H49	1.091609

Total SCF energy

	Value	Units
Total Energy	-1261.15910101	Eh
Nuclear Repulsion	2396.25288441	Eh
Electronic Energy	-3657.41198542	Eh
One Electron Energy	-6479.67397181	Eh
Two Electron Energy	2822.26198639	Eh
Potential Energy	-2517.20349889	Eh
Kinetic Energy	1256.04439788	Eh
Virial Ratio	2.00407207
Dispersion correction	-0.023406599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.75044	35.28659	-2.46385
y	-35.33303	34.57039	-0.76264
z	-2.46624	3.65355	1.18731
μ [Debye]			7.21705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15910101	Eh
Final Single Point Energy	-1261.18250761
Nuclear Repulsion	2396.25288441	Eh
Dispersion correction	-0.023406599	Eh

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