meptyl-dinocap_CONF79_gas

Title:	meptyl-dinocap_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422033
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_CONF79_gas
O	-0.540706	0.845701	1.600083
O	1.104511	3.471662	-0.952664
O	0.365595	3.329107	1.053082
O	4.341980	-1.755171	-1.209732
O	4.551272	0.246742	-1.940877
O	-1.712996	1.473197	-0.209591
N	0.860941	2.864506	0.056643
N	3.993279	-0.604140	-1.295874
C	0.254801	-1.855222	1.722365
C	0.080631	-3.182591	0.974710
C	-0.590012	-3.079162	-0.391835
C	-2.005512	-2.514123	-0.349361
C	0.976019	-0.810495	0.900705
C	-2.694354	-2.466229	-1.710266
C	0.992903	-2.066806	3.046210
C	-2.036814	-1.516040	-2.706400
C	0.545470	0.516497	0.858151
C	2.125165	-1.150851	0.200447
C	1.243847	1.454057	0.091348
C	2.795546	-0.209839	-0.556849
C	2.359960	1.097363	-0.636114
C	-2.831171	-1.381081	-3.997437
C	-1.642545	1.364593	0.979110
C	-2.663164	1.709275	1.970237
C	-3.837592	2.204402	1.581915
C	-4.936397	2.599785	2.498676
H	-0.740389	-1.479873	1.961943
H	-0.509776	-3.841672	1.618886
H	1.049997	-3.680064	0.867786
H	-0.620812	-4.078342	-0.836762
H	0.030839	-2.477396	-1.060721
H	-1.995858	-1.501031	0.063333
H	-2.606851	-3.116039	0.340076
H	-2.738510	-3.474444	-2.136880
H	-3.733940	-2.157238	-1.563601
H	1.067860	-1.140364	3.615439
H	0.468541	-2.797220	3.663507
H	2.005519	-2.438892	2.880238
H	-1.918560	-0.532725	-2.241956
H	-1.027372	-1.861576	-2.944366
H	2.491169	-2.167652	0.231875
H	2.879933	1.827031	-1.239293
H	-3.833848	-0.994971	-3.806472
H	-2.344633	-0.699372	-4.695018
H	-2.940746	-2.343645	-4.500075
H	-2.427358	1.560257	3.016661
H	-4.014559	2.340094	0.519502
H	-5.175396	3.657330	2.369758
H	-5.848305	2.047326	2.263876
H	-4.688832	2.428992	3.544759

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	1.355956
O1	C23	1.367079
O2	N7	1.202774
O3	N7	1.205866
O4	N8	1.205772
O5	N8	1.204735
O6	C23	1.195729
N7	C19	1.461912
N8	C20	1.461573
C9	C13	1.512195
C9	C15	1.530401
C9	C10	1.533373
C9	H27	1.090270
C10	C11	1.525747
C10	H28	1.094500
C10	H29	1.094798
C11	H31	1.093155
C11	H30	1.094198
C11	C12	1.524701
C12	H32	1.093968
C12	H33	1.095096
C12	C14	1.526060
C13	C17	1.395740
C13	C18	1.388071
C14	H35	1.094406
C14	C16	1.525615
C14	H34	1.095649
C15	H36	1.089924
C15	H38	1.091506
C15	H37	1.090649
C16	H40	1.093159
C16	C22	1.521839
C16	H39	1.093892
C17	C19	1.398119
C18	H41	1.081125
C18	C20	1.381453
C19	C21	1.379181
C20	C21	1.380143
C21	H42	1.080098
C22	H43	1.091288
C22	H45	1.091412
C22	H44	1.089984
C23	C24	1.463831
C24	H46	1.082965
C24	C25	1.332376
C25	H47	1.085565
C25	C26	1.484638
C26	H50	1.088461
C26	H48	1.091852
C26	H49	1.091750

Total SCF energy

	Value	Units
Total Energy	-1261.15806979	Eh
Nuclear Repulsion	2495.43325769	Eh
Electronic Energy	-3756.59132748	Eh
One Electron Energy	-6678.11295751	Eh
Two Electron Energy	2921.52163004	Eh
Potential Energy	-2517.19464533	Eh
Kinetic Energy	1256.03657555	Eh
Virial Ratio	2.00407750
Dispersion correction	-0.026315978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.83068	33.87084	-1.95984
y	-26.04794	25.10921	-0.93873
z	1.04972	0.72990	1.77963
μ [Debye]			7.13936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15806979	Eh
Final Single Point Energy	-1261.18438576
Nuclear Repulsion	2495.43325769	Eh
Dispersion correction	-0.026315978	Eh

Report data

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