meptyl-dinocap_CONF59_gas

Title:	meptyl-dinocap_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422066
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_CONF59_gas
O	-0.479524	0.801139	1.480929
O	0.424879	3.295727	1.024278
O	1.324657	3.478491	-0.911025
O	4.842217	0.290856	-1.720141
O	4.595588	-1.725826	-1.043457
O	-1.532733	1.411021	-0.406186
N	1.005980	2.852093	0.065395
N	4.247823	-0.574599	-1.129297
C	0.333950	-1.898830	1.620687
C	0.180693	-3.198781	0.821357
C	-0.430441	-3.044252	-0.568130
C	-1.822379	-2.425478	-0.576247
C	1.096549	-0.834129	0.864226
C	-2.408940	-2.292017	-1.975146
C	1.014059	-2.161304	2.966002
C	-3.745380	-1.561270	-1.991360
C	0.658367	0.490191	0.812484
C	2.290092	-1.156815	0.233174
C	1.398671	1.444133	0.107396
C	3.001779	-0.199479	-0.463265
C	2.563680	1.106462	-0.549213
C	-4.332087	-1.432772	-3.389305
C	-1.545714	1.299497	0.784184
C	-2.643100	1.613608	1.700675
C	-3.799648	2.079234	1.230829
C	-4.971029	2.440642	2.068473
H	-0.667100	-1.523162	1.832895
H	-0.441933	-3.873068	1.417564
H	1.149692	-3.701606	0.738092
H	-0.473136	-4.031968	-1.036342
H	0.230849	-2.446032	-1.202869
H	-1.792418	-1.430677	-0.124709
H	-2.494065	-3.021867	0.051465
H	-1.699696	-1.752483	-2.611497
H	-2.524488	-3.284741	-2.423555
H	2.028455	-2.541673	2.832561
H	1.075587	-1.253840	3.566602
H	0.455531	-2.903289	3.537996
H	-4.454641	-2.083239	-1.341367
H	-3.608983	-0.565786	-1.558192
H	2.659091	-2.172313	0.271040
H	3.117429	1.849267	-1.104316
H	-4.507858	-2.411960	-3.837861
H	-5.283852	-0.901085	-3.378630
H	-3.658125	-0.885639	-4.050254
H	-2.479552	1.465499	2.760844
H	-3.904033	2.215425	0.158900
H	-5.849176	1.866763	1.766355
H	-4.794205	2.268820	3.128650
H	-5.227331	3.492604	1.928383

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	1.367690
O1	C17	1.355840
O2	N7	1.205797
O3	N7	1.203048
O4	N8	1.204746
O5	N8	1.205667
O6	C23	1.195653
N7	C19	1.462300
N8	C20	1.461827
C9	C15	1.530135
C9	C10	1.533717
C9	C13	1.512408
C9	H27	1.090073
C10	H28	1.094435
C10	H29	1.094863
C10	C11	1.525791
C11	H30	1.093905
C11	H31	1.094562
C11	C12	1.523299
C12	C14	1.522755
C12	H32	1.092892
C12	H33	1.095840
C13	C18	1.388127
C13	C17	1.395888
C14	C16	1.523262
C14	H34	1.095019
C14	H35	1.095410
C15	H37	1.089953
C15	H36	1.091552
C15	H38	1.090721
C16	C22	1.521508
C16	H39	1.094529
C16	H40	1.094179
C17	C19	1.398286
C18	C20	1.381310
C18	H41	1.081125
C19	C21	1.379276
C20	C21	1.380145
C21	H42	1.080063
C22	H45	1.091070
C22	H44	1.090258
C22	H43	1.091287
C23	C24	1.463857
C24	H46	1.082886
C24	C25	1.332354
C25	H47	1.085576
C25	C26	1.484721
C26	H49	1.088469
C26	H50	1.091760
C26	H48	1.091675

Total SCF energy

	Value	Units
Total Energy	-1261.15919820	Eh
Nuclear Repulsion	2481.68245254	Eh
Electronic Energy	-3742.84165073	Eh
One Electron Energy	-6650.55135504	Eh
Two Electron Energy	2907.70970431	Eh
Potential Energy	-2517.19695242	Eh
Kinetic Energy	1256.03775422	Eh
Virial Ratio	2.00407746
Dispersion correction	-0.026094679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.47993	39.40817	-2.07176
y	-26.28949	25.27397	-1.01552
z	0.86178	0.75934	1.62112
μ [Debye]			7.16747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1591982	Eh
Final Single Point Energy	-1261.18529288
Nuclear Repulsion	2481.68245254	Eh
Dispersion correction	-0.026094679	Eh

Report data

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