dodemorph_cis_CONF152_gas

Title:	dodemorph_cis_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438141
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF152_gas
O	-4.491086	-0.034715	0.385786
N	-1.675155	-0.214371	-0.029685
C	-0.445632	-0.462699	-0.790880
C	0.365708	-1.611069	-0.162057
C	0.365482	0.833100	-0.941748
C	-2.465907	0.888141	-0.547051
C	-2.516570	-1.391467	0.080905
C	-3.707074	1.128909	0.299262
C	-3.759609	-1.113380	0.913431
C	0.748033	-1.461210	1.317001
C	1.744901	0.665212	-1.564033
C	2.022814	-0.672957	1.632300
C	2.568135	1.948909	-1.533043
C	3.316535	-1.329837	1.154574
C	4.059733	1.738690	-1.810163
C	4.567950	-0.469442	1.353110
C	4.724849	0.648419	-0.963407
C	4.589335	0.835178	0.552848
C	-4.569737	2.235253	-0.271860
C	-4.675629	-2.317651	0.969554
H	-0.705223	-0.801787	-1.813514
H	1.250420	-1.784087	-0.777049
H	-0.204363	-2.534410	-0.279982
H	0.462551	1.301099	0.043581
H	-0.188275	1.544210	-1.559250
H	-2.772040	0.718385	-1.597132
H	-1.882284	1.807908	-0.526332
H	-1.971313	-2.192842	0.580091
H	-2.820189	-1.775100	-0.911529
H	-3.365753	1.417925	1.307157
H	-3.423337	-0.864193	1.933712
H	0.858162	-2.462221	1.745926
H	-0.088223	-0.998307	1.846800
H	1.655625	0.299112	-2.592420
H	2.291248	-0.103587	-1.024929
H	2.084753	-0.544892	2.717768
H	1.938889	0.337935	1.230006
H	2.444866	2.422223	-0.554105
H	2.169061	2.670508	-2.251371
H	3.232982	-1.615359	0.101279
H	3.450866	-2.273111	1.692824
H	4.579134	2.689403	-1.657297
H	4.200689	1.488710	-2.865810
H	5.450937	-1.063592	1.097934
H	4.664882	-0.231789	2.416899
H	5.784961	0.601997	-1.226211
H	4.322680	-0.323677	-1.258274
H	3.687717	1.404480	0.786988
H	5.413954	1.456846	0.910923
H	-4.017107	3.174104	-0.305002
H	-4.897541	1.997599	-1.284316
H	-5.455862	2.390691	0.342712
H	-5.563198	-2.102097	1.563728
H	-5.000147	-2.612757	-0.029031
H	-4.165147	-3.166264	1.425768

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	C8	1.405767
O1	C9	1.406053
N2	C3	1.467246
N2	C6	1.452064
N2	C7	1.451125
C3	C5	1.536152
C3	H21	1.108219
C3	C4	1.540274
C4	H23	1.091534
C4	C10	1.535006
C4	H22	1.091268
C5	H24	1.095134
C5	H25	1.092535
C5	C11	1.522571
C6	H27	1.089503
C6	H26	1.106890
C6	C8	1.521417
C7	H28	1.090272
C7	H29	1.106474
C7	C9	1.521702
C8	H30	1.102671
C8	C19	1.514716
C9	H31	1.102790
C9	C20	1.514104
C10	C12	1.531608
C10	H32	1.094590
C10	H33	1.092836
C11	H34	1.095253
C11	C13	1.525304
C11	H35	1.086361
C12	H36	1.094750
C12	C14	1.527556
C12	H37	1.091232
C13	C15	1.531617
C13	H39	1.093600
C13	H38	1.094322
C14	H40	1.094502
C14	H41	1.094314
C14	C16	1.531579
C15	H42	1.094075
C15	H43	1.093960
C15	C17	1.532340
C16	H45	1.094313
C16	H44	1.094438
C16	C18	1.530657
C17	H46	1.093187
C17	C18	1.533712
C17	H47	1.092546
C18	H49	1.093017
C18	H48	1.091715
C19	H50	1.089926
C19	H52	1.089531
C19	H51	1.090414
C20	H53	1.089626
C20	H55	1.090352
C20	H54	1.090675

Total SCF energy

	Value	Units
Total Energy	-837.05871569	Eh
Nuclear Repulsion	1743.08859804	Eh
Electronic Energy	-2580.14731373	Eh
One Electron Energy	-4596.08757082	Eh
Two Electron Energy	2015.94025709	Eh
Potential Energy	-1669.88383142	Eh
Kinetic Energy	832.82511573	Eh
Virial Ratio	2.00508342
Dispersion correction	-0.029302396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34474	-11.86307	0.48167
y	0.50856	-0.51701	-0.00845
z	-0.86135	0.79350	-0.06785
μ [Debye]			1.23658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05871569	Eh
Final Single Point Energy	-837.08801809
Nuclear Repulsion	1743.08859804	Eh
Dispersion correction	-0.029302396	Eh

Report data

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