meptyl-dinocap_CONF668_gas

Title:	meptyl-dinocap_CONF668_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422055
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_CONF668_gas
O	-0.537896	1.256303	1.442032
O	1.557607	3.546620	-1.120976
O	0.555777	3.597559	0.770626
O	4.720324	-0.027954	-1.642563
O	4.263212	-1.954163	-0.826202
O	-1.580734	1.636534	-0.505987
N	1.138964	3.029140	-0.118614
N	4.035743	-0.783042	-1.000389
C	-0.024881	-1.514405	1.748526
C	-0.533932	-2.659270	0.866629
C	-1.381786	-2.207890	-0.315489
C	-1.835798	-3.374603	-1.182983
C	0.863432	-0.573577	0.964802
C	-2.690010	-2.949481	-2.369899
C	0.708892	-2.041637	2.982051
C	-3.113811	-4.118943	-3.249404
C	0.562979	0.779735	0.812835
C	2.020336	-1.062012	0.373266
C	1.399098	1.599396	0.047163
C	2.830957	-0.235105	-0.379438
C	2.528569	1.098558	-0.566216
C	-3.963028	-3.691388	-4.437330
C	-1.570902	1.737173	0.684456
C	-2.623821	2.345219	1.497598
C	-2.523970	2.596429	2.802475
C	-3.581208	3.257621	3.611006
H	-0.897612	-0.960595	2.098215
H	-1.121998	-3.334015	1.496534
H	0.310775	-3.257486	0.507249
H	-0.824104	-1.496216	-0.931982
H	-2.256262	-1.660492	0.051986
H	-2.394777	-4.090762	-0.570744
H	-0.955464	-3.915690	-1.546934
H	-3.580025	-2.422697	-2.009370
H	-2.137578	-2.221990	-2.973860
H	1.053806	-1.228415	3.620487
H	0.046495	-2.673763	3.574292
H	1.578170	-2.644104	2.712475
H	-2.222417	-4.643189	-3.606989
H	-3.666561	-4.845264	-2.645775
H	2.283152	-2.104430	0.488439
H	3.158065	1.737649	-1.167694
H	-4.250432	-4.544241	-5.052458
H	-4.879450	-3.196746	-4.111814
H	-3.423949	-2.991120	-5.077160
H	-3.507840	2.628432	0.939876
H	-1.617164	2.324936	3.331227
H	-3.199684	4.181455	4.049956
H	-4.465170	3.497570	3.023232
H	-3.883115	2.620992	4.444859

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	1.354597
O1	C23	1.368305
O2	N7	1.203236
O3	N7	1.205801
O4	N8	1.204656
O5	N8	1.205657
O6	C23	1.194730
N7	C19	1.462641
N8	C20	1.461959
C9	C15	1.529046
C9	H27	1.091168
C9	C10	1.532185
C9	C13	1.512772
C10	H29	1.095694
C10	H28	1.094478
C10	C11	1.523156
C11	H31	1.095167
C11	C12	1.523119
C11	H30	1.094328
C12	H33	1.095547
C12	H32	1.095526
C12	C14	1.522884
C13	C17	1.394568
C13	C18	1.388132
C14	H35	1.095077
C14	H34	1.095267
C14	C16	1.523410
C15	H36	1.089907
C15	H38	1.091459
C15	H37	1.090460
C16	H40	1.094277
C16	H39	1.094205
C16	C22	1.521559
C17	C19	1.398997
C18	H41	1.081190
C18	C20	1.381103
C19	C21	1.379412
C20	C21	1.380211
C21	H42	1.080036
C22	H45	1.091038
C22	H44	1.091082
C22	H43	1.090111
C23	C24	1.462723
C24	C25	1.332584
C24	H46	1.082937
C25	C26	1.486153
C25	H47	1.084244
C26	H48	1.091653
C26	H49	1.088321
C26	H50	1.091675

Total SCF energy

	Value	Units
Total Energy	-1261.15874846	Eh
Nuclear Repulsion	2422.87045374	Eh
Electronic Energy	-3684.02920220	Eh
One Electron Energy	-6532.90301669	Eh
Two Electron Energy	2848.87381449	Eh
Potential Energy	-2517.20347676	Eh
Kinetic Energy	1256.04472829	Eh
Virial Ratio	2.00407153
Dispersion correction	-0.024213930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.38616	37.62611	-1.76006
y	-32.46565	31.75366	-0.71199
z	0.47269	1.66710	2.13979
μ [Debye]			7.27123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15874846	Eh
Final Single Point Energy	-1261.18296239
Nuclear Repulsion	2422.87045374	Eh
Dispersion correction	-0.024213930	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License