meptyl-dinocap_CONF1236_gas

Title:	meptyl-dinocap_CONF1236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422210
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_CONF1236_gas
O	-0.709552	1.745258	0.389760
O	2.760312	3.787316	0.508081
O	0.747537	3.917041	-0.211158
O	4.033974	-2.080084	-0.767538
O	5.091514	-0.218330	-0.750833
O	-0.050284	2.465475	2.410725
N	1.727144	3.301351	0.128458
N	4.090325	-0.881173	-0.651754
C	-0.809243	-1.042438	0.203828
C	-0.896652	-2.252283	-0.732638
C	-2.292481	-2.859208	-0.811041
C	-2.366547	-4.028732	-1.784933
C	0.467391	-0.254138	0.011534
C	-3.766002	-4.622270	-1.893190
C	-0.930375	-1.444535	1.677170
C	-3.890021	-5.748765	-2.915463
C	0.477203	1.135646	0.154658
C	1.665843	-0.895670	-0.262379
C	1.675755	1.843221	0.034550
C	2.841905	-0.175644	-0.369077
C	2.868789	1.194114	-0.213627
C	-3.077789	-6.989930	-2.570796
C	-0.878988	2.450167	1.549959
C	-2.183619	3.114606	1.547971
C	-2.561888	3.859238	2.585914
C	-3.852480	4.587627	2.679411
H	-1.649658	-0.388288	-0.039886
H	-0.191980	-3.028505	-0.415701
H	-0.589662	-1.951503	-1.739334
H	-3.006036	-2.086081	-1.115888
H	-2.616124	-3.197880	0.177685
H	-1.654505	-4.798196	-1.471541
H	-2.036719	-3.698244	-2.776153
H	-4.082219	-4.988945	-0.910375
H	-4.468517	-3.825307	-2.156603
H	-1.886309	-1.927077	1.878250
H	-0.137635	-2.142433	1.952884
H	-0.852740	-0.583909	2.341570
H	-4.943305	-6.026049	-3.006830
H	-3.591872	-5.377190	-3.900705
H	1.688264	-1.968870	-0.384285
H	3.791549	1.750117	-0.290125
H	-2.006200	-6.789055	-2.558665
H	-3.350681	-7.378013	-1.587626
H	-3.247312	-7.786147	-3.295730
H	-2.814853	2.994277	0.676272
H	-1.883773	3.953122	3.428434
H	-3.676229	5.659194	2.791938
H	-4.481236	4.433306	1.804377
H	-4.407759	4.272002	3.564821

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	1.368089
O1	C17	1.354728
O2	N7	1.203209
O3	N7	1.205837
O4	N8	1.205806
O5	N8	1.204806
O6	C23	1.194949
N7	C19	1.462054
N8	C20	1.461585
C9	H27	1.092523
C9	C13	1.512676
C9	C15	1.532022
C9	C10	1.532427
C10	H29	1.094600
C10	H28	1.095232
C10	C11	1.524088
C11	H31	1.094085
C11	H30	1.095362
C11	C12	1.523725
C12	H33	1.095685
C12	H32	1.094209
C12	C14	1.523969
C13	C18	1.386679
C13	C17	1.397169
C14	H35	1.094561
C14	H34	1.095614
C14	C16	1.526242
C15	H38	1.090015
C15	H37	1.091566
C15	H36	1.089536
C16	H40	1.094378
C16	H39	1.092997
C16	C22	1.522829
C17	C19	1.397002
C18	H41	1.080334
C18	C20	1.383092
C19	C21	1.380674
C20	C21	1.378813
C21	H42	1.080036
C22	H45	1.090059
C22	H43	1.090321
C22	H44	1.091651
C23	C24	1.464085
C24	H46	1.082956
C24	C25	1.332250
C25	H47	1.085585
C25	C26	1.484897
C26	H48	1.091780
C26	H50	1.091744
C26	H49	1.088501

Total SCF energy

	Value	Units
Total Energy	-1261.15812181	Eh
Nuclear Repulsion	2348.00786223	Eh
Electronic Energy	-3609.16598404	Eh
One Electron Energy	-6383.13265349	Eh
Two Electron Energy	2773.96666946	Eh
Potential Energy	-2517.19398076	Eh
Kinetic Energy	1256.03585895	Eh
Virial Ratio	2.00407812
Dispersion correction	-0.022900502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.20301	46.32891	-2.87410
y	-41.75317	41.26562	-0.48754
z	-6.42486	6.62146	0.19660
μ [Debye]			7.42657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15812181	Eh
Final Single Point Energy	-1261.18102231
Nuclear Repulsion	2348.00786223	Eh
Dispersion correction	-0.022900502	Eh

Report data

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