meptyl-dinocap_CONF558_gas

Title:	meptyl-dinocap_CONF558_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422072
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_CONF558_gas
O	-0.458636	1.086552	1.229394
O	0.824154	3.452753	1.196672
O	2.046016	3.672852	-0.548979
O	5.187171	0.085751	-1.210264
O	4.566093	-1.925470	-0.816915
O	-1.079388	1.973537	-0.738742
N	1.492948	3.016085	0.293836
N	4.396488	-0.731719	-0.812988
C	-0.026516	-1.706798	1.210892
C	-0.607046	-2.535096	0.058031
C	-1.326440	-1.706127	-0.998381
C	-1.971685	-2.539788	-2.103000
C	0.983585	-0.697793	0.710408
C	-3.080663	-3.485781	-1.647055
C	0.580567	-2.603520	2.289694
C	-4.255760	-2.788989	-0.970445
C	0.731075	0.674702	0.726681
C	2.199893	-1.136980	0.206249
C	1.690320	1.568136	0.241314
C	3.128022	-0.236923	-0.280684
C	2.887876	1.122285	-0.277976
C	-5.385724	-3.748852	-0.626826
C	-1.329938	1.746236	0.407369
C	-2.558196	2.069650	1.136727
C	-3.578574	2.655211	0.511444
C	-4.867055	3.021544	1.152093
H	-0.855766	-1.166113	1.669472
H	-1.296231	-3.263397	0.495897
H	0.188488	-3.123996	-0.413344
H	-0.624112	-1.007106	-1.459866
H	-2.087236	-1.084115	-0.516307
H	-1.195341	-3.120399	-2.610750
H	-2.376497	-1.859017	-2.857488
H	-3.448985	-4.032766	-2.520421
H	-2.676800	-4.250730	-0.975539
H	0.992393	-2.018362	3.111708
H	-0.183006	-3.264475	2.700557
H	1.378099	-3.237764	1.899653
H	-3.920805	-2.287726	-0.057591
H	-4.632293	-1.996898	-1.625642
H	2.419991	-2.195157	0.180885
H	3.614123	1.821902	-0.664706
H	-6.216396	-3.233686	-0.143792
H	-5.776675	-4.237332	-1.520926
H	-5.046609	-4.533598	0.051667
H	-2.606558	1.818796	2.189180
H	-3.472200	2.888104	-0.543486
H	-4.896871	2.758209	2.207818
H	-5.046469	4.094358	1.059441
H	-5.699134	2.525408	0.648579

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	1.355638
O1	C23	1.367507
O2	N7	1.205437
O3	N7	1.203148
O4	N8	1.204685
O5	N8	1.205746
O6	C23	1.194994
N7	C19	1.462283
N8	C20	1.461909
C9	C15	1.528553
C9	H27	1.091005
C9	C10	1.533682
C9	C13	1.512904
C10	H29	1.096299
C10	H28	1.094132
C10	C11	1.523392
C11	H31	1.094580
C11	C12	1.526930
C11	H30	1.093098
C12	H32	1.094362
C12	C14	1.527292
C12	H33	1.093880
C13	C17	1.395625
C13	C18	1.387972
C14	C16	1.524524
C14	H35	1.095074
C14	H34	1.094359
C15	H36	1.089825
C15	H38	1.091080
C15	H37	1.090281
C16	H40	1.094746
C16	H39	1.093966
C16	C22	1.521916
C17	C19	1.397840
C18	H41	1.081122
C18	C20	1.381532
C19	C21	1.379342
C20	C21	1.380262
C21	H42	1.080027
C22	H45	1.091411
C22	H43	1.090291
C22	H44	1.091270
C23	C24	1.464642
C24	H46	1.083016
C24	C25	1.332303
C25	H47	1.085556
C25	C26	1.484862
C26	H50	1.091803
C26	H49	1.091652
C26	H48	1.088480

Total SCF energy

	Value	Units
Total Energy	-1261.15778726	Eh
Nuclear Repulsion	2444.86946877	Eh
Electronic Energy	-3706.02725603	Eh
One Electron Energy	-6576.84782229	Eh
Two Electron Energy	2870.82056626	Eh
Potential Energy	-2517.19460845	Eh
Kinetic Energy	1256.03682119	Eh
Virial Ratio	2.00407708
Dispersion correction	-0.025284635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.23226	47.73259	-2.49967
y	-32.21349	31.25446	-0.95903
z	0.28299	0.80966	1.09265
μ [Debye]			7.35014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15778726	Eh
Final Single Point Energy	-1261.1830719
Nuclear Repulsion	2444.86946877	Eh
Dispersion correction	-0.025284635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License