dodemorph_trans_CONF3_gas

Title:	dodemorph_trans_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438049
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_trans_CONF3_gas
O	4.069331	-0.129611	0.865948
N	1.427089	-0.073096	-0.068006
C	0.076205	-0.402828	-0.501821
C	-0.166064	-1.894049	-0.796364
C	-0.339615	0.493570	-1.670716
C	2.497157	-0.543887	-0.920066
C	1.715637	-0.400728	1.308934
C	3.812549	0.099628	-0.502385
C	3.024802	0.259393	1.732736
C	-1.645412	-2.280145	-0.752063
C	-0.445396	1.975614	-1.312776
C	-2.241350	-2.288815	0.658463
C	-1.524610	2.303155	-0.280385
C	-3.757213	-2.089735	0.701995
C	-2.956328	2.053945	-0.762441
C	-4.235883	-0.725665	0.201801
C	-3.960204	1.813279	0.366220
C	-3.791424	0.459187	1.057781
C	4.985636	-0.457905	-1.281834
C	2.892191	1.772694	1.856651
H	-0.562127	-0.139923	0.347250
H	0.379470	-2.505296	-0.069213
H	0.248452	-2.148697	-1.776754
H	-1.293138	0.140636	-2.070629
H	0.368770	0.373429	-2.496244
H	2.294072	-0.274288	-1.958980
H	2.612180	-1.642083	-0.886820
H	1.793019	-1.488857	1.480085
H	0.905295	-0.034421	1.945456
H	3.733224	1.178844	-0.701129
H	3.307069	-0.141071	2.711054
H	-1.776046	-3.269457	-1.198400
H	-2.208861	-1.600893	-1.396201
H	-0.638282	2.546537	-2.226444
H	0.523127	2.312926	-0.937255
H	-1.761712	-1.524872	1.275920
H	-1.992918	-3.237613	1.141814
H	-1.427804	3.352097	0.012824
H	-1.327954	1.738118	0.634791
H	-4.105596	-2.238273	1.728741
H	-4.237792	-2.872436	0.106893
H	-2.982297	1.202568	-1.447679
H	-3.280668	2.909317	-1.361263
H	-5.328621	-0.730710	0.151261
H	-3.904383	-0.585248	-0.830497
H	-4.977875	1.888639	-0.029252
H	-3.866068	2.614190	1.105949
H	-4.358389	0.452119	1.993111
H	-2.745643	0.340372	1.353988
H	5.917002	0.019798	-0.979258
H	5.088292	-1.531961	-1.121772
H	4.852154	-0.283945	-2.350019
H	2.212017	2.022338	2.672332
H	3.857139	2.228120	2.078610
H	2.492220	2.227131	0.951268

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	C9	1.411980
O1	C8	1.410965
N2	C7	1.444495
N2	C3	1.456642
N2	C6	1.446615
C3	C4	1.539217
C3	C5	1.530605
C3	H21	1.094307
C4	H22	1.095435
C4	H23	1.094456
C4	C10	1.529543
C5	C11	1.528321
C5	H25	1.094413
C5	H24	1.092565
C6	H27	1.104704
C6	H26	1.092369
C6	C8	1.522769
C7	H28	1.104222
C7	H29	1.093616
C7	C9	1.526198
C8	H30	1.100227
C8	C19	1.514766
C9	C20	1.524146
C9	H31	1.094144
C10	H33	1.092599
C10	H32	1.093170
C10	C12	1.531274
C11	H35	1.092169
C11	H34	1.094508
C11	C13	1.528992
C12	H37	1.093419
C12	C14	1.529499
C12	H36	1.093122
C13	H38	1.093445
C13	C15	1.531111
C13	H39	1.093384
C14	C16	1.529708
C14	H40	1.094368
C14	H41	1.094406
C15	H43	1.093364
C15	H42	1.093192
C15	C17	1.529563
C16	H44	1.093918
C16	H45	1.093274
C16	C18	1.527783
C17	C18	1.529807
C17	H47	1.094312
C17	H46	1.094409
C18	H49	1.093395
C18	H48	1.093774
C19	H52	1.090458
C19	H51	1.090759
C19	H50	1.089585
C20	H54	1.089864
C20	H53	1.091006
C20	H55	1.089132

Total SCF energy

	Value	Units
Total Energy	-837.06052440	Eh
Nuclear Repulsion	1781.78316140	Eh
Electronic Energy	-2618.84368580	Eh
One Electron Energy	-4673.54445711	Eh
Two Electron Energy	2054.70077131	Eh
Potential Energy	-1669.90237085	Eh
Kinetic Energy	832.84184644	Eh
Virial Ratio	2.00506540
Dispersion correction	-0.031202632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37384	10.82762	-0.54623
y	1.21787	-1.25410	-0.03623
z	-1.99818	1.83529	-0.16289
μ [Debye]			1.45174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0605244	Eh
Final Single Point Energy	-837.09172703
Nuclear Repulsion	1781.7831614	Eh
Dispersion correction	-0.031202632	Eh

Report data

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