meptyl-dinocap_CONF64_gas

Title:	meptyl-dinocap_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422060
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_CONF64_gas
O	-1.034089	0.466077	0.781645
O	-0.954198	2.320072	-1.166720
O	0.929133	3.338864	-1.209679
O	4.722644	-1.453340	-0.522164
O	4.717343	0.390102	-1.611878
O	-0.500551	2.340991	1.896128
N	0.235252	2.384876	-0.975422
N	4.200531	-0.435378	-0.902706
C	0.213275	-1.936613	1.631890
C	0.095699	-3.277095	0.888805
C	-0.562309	-3.201340	-0.485418
C	-2.027681	-2.775295	-0.466106
C	0.887101	-0.895169	0.766445
C	-2.609826	-2.520372	-1.854484
C	0.953527	-2.108220	2.958404
C	-2.062084	-1.267889	-2.533110
C	0.240870	0.274290	0.365363
C	2.187429	-1.110576	0.329838
C	0.900734	1.188568	-0.462230
C	2.828125	-0.182769	-0.467496
C	2.201194	0.979523	-0.869958
C	-2.720505	-0.992122	-3.876822
C	-1.338146	1.574572	1.524849
C	-2.779485	1.626095	1.777253
C	-3.304652	2.624301	2.486220
C	-4.750885	2.783523	2.782450
H	-0.793723	-1.594276	1.868358
H	-0.463203	-3.966440	1.529611
H	1.092957	-3.717082	0.783493
H	-0.491049	-4.184845	-0.958800
H	0.018122	-2.529889	-1.123558
H	-2.157675	-1.867963	0.129566
H	-2.610987	-3.551315	0.039361
H	-2.435595	-3.391998	-2.495034
H	-3.696816	-2.425175	-1.770219
H	0.431150	-2.826164	3.591630
H	1.969165	-2.480902	2.814135
H	1.019398	-1.167032	3.503909
H	-2.203082	-0.406340	-1.873522
H	-0.982036	-1.359482	-2.678294
H	2.707736	-2.012447	0.621426
H	2.705916	1.702933	-1.493182
H	-3.798131	-0.857226	-3.769633
H	-2.321793	-0.088468	-4.337691
H	-2.561585	-1.816315	-4.574170
H	-3.398008	0.842866	1.356461
H	-2.638275	3.387753	2.875451
H	-5.352173	1.976375	2.368074
H	-4.919870	2.823187	3.860228
H	-5.118269	3.728756	2.378075

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	1.368782
O1	C17	1.354841
O2	N7	1.206477
O3	N7	1.202680
O4	N8	1.205679
O5	N8	1.204756
O6	C23	1.194492
N7	C19	1.461980
N8	C20	1.461751
C9	C15	1.528745
C9	C10	1.537170
C9	C13	1.512495
C9	H27	1.089567
C10	C11	1.525517
C10	H28	1.094623
C10	H29	1.095081
C11	H31	1.093146
C11	H30	1.093824
C11	C12	1.526172
C12	C14	1.526916
C12	H32	1.093149
C12	H33	1.094509
C13	C18	1.388481
C13	C17	1.395032
C14	H35	1.094400
C14	H34	1.095624
C14	C16	1.526194
C15	H38	1.089839
C15	H37	1.091433
C15	H36	1.090549
C16	H39	1.094168
C16	H40	1.093605
C16	C22	1.521554
C17	C19	1.398655
C18	C20	1.380963
C18	H41	1.081256
C19	C21	1.378818
C20	C21	1.380558
C21	H42	1.080034
C22	H43	1.091313
C22	H45	1.091258
C22	H44	1.089937
C23	C24	1.464179
C24	H46	1.083090
C24	C25	1.332235
C25	C26	1.484821
C25	H47	1.085550
C26	H48	1.088459
C26	H50	1.091767
C26	H49	1.091666

Total SCF energy

	Value	Units
Total Energy	-1261.15717584	Eh
Nuclear Repulsion	2505.54124712	Eh
Electronic Energy	-3766.69842296	Eh
One Electron Energy	-6698.23154785	Eh
Two Electron Energy	2931.53312490	Eh
Potential Energy	-2517.19419502	Eh
Kinetic Energy	1256.03701919	Eh
Virial Ratio	2.00407644
Dispersion correction	-0.026983336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37755	32.18996	-2.18759
y	-24.62938	23.50809	-1.12129
z	2.38017	-1.04077	1.33940
μ [Debye]			7.11558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15717584	Eh
Final Single Point Energy	-1261.18415917
Nuclear Repulsion	2505.54124712	Eh
Dispersion correction	-0.026983336	Eh

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