dodemorph_cis_CONF14_gas

Title:	dodemorph_cis_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438143
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_CONF14_gas
O	-3.902598	-0.151920	-0.404792
N	-1.218781	0.299118	0.312738
C	0.121303	0.099436	0.848565
C	0.297542	-1.113220	1.784608
C	0.642069	1.374000	1.517351
C	-1.566334	-0.639626	-0.729704
C	-2.280094	0.385410	1.292743
C	-2.888364	-0.252472	-1.377172
C	-3.587612	0.769682	0.613212
C	1.684993	-1.735244	1.621838
C	0.865355	2.574615	0.593970
C	1.790328	-2.597579	0.353799
C	2.232603	2.595555	-0.097924
C	3.115654	-2.549367	-0.412328
C	2.358888	1.792904	-1.401422
C	3.282210	-1.331344	-1.331232
C	3.740166	1.158661	-1.572310
C	3.920503	-0.090741	-0.707003
C	-3.331223	-1.265731	-2.411804
C	-4.747033	0.798798	1.586339
H	0.748131	-0.087874	-0.028804
H	-0.456721	-1.878273	1.573283
H	0.133436	-0.808610	2.822911
H	1.581758	1.139156	2.028187
H	-0.047202	1.654152	2.319747
H	-1.641645	-1.680317	-0.363831
H	-0.783191	-0.625382	-1.493835
H	-2.036923	1.148849	2.034796
H	-2.433343	-0.561333	1.840485
H	-2.745074	0.727079	-1.862025
H	-3.451619	1.771412	0.173890
H	1.928528	-2.345355	2.494756
H	2.433684	-0.939586	1.613334
H	0.779383	3.482505	1.196299
H	0.055511	2.624623	-0.139569
H	0.992376	-2.322941	-0.345127
H	1.576391	-3.633771	0.628574
H	2.982034	2.250500	0.622790
H	2.508198	3.631457	-0.312531
H	3.172046	-3.448755	-1.030519
H	3.959810	-2.617870	0.282240
H	2.143916	2.449951	-2.247795
H	1.595712	1.012511	-1.451372
H	2.301414	-1.076083	-1.748440
H	3.892044	-1.614204	-2.194298
H	4.505026	1.900839	-1.324864
H	3.908252	0.895582	-2.621311
H	3.505725	0.100683	0.285979
H	4.983567	-0.289392	-0.544978
H	-4.278441	-0.972281	-2.863021
H	-2.591474	-1.347038	-3.208784
H	-3.459721	-2.252906	-1.966199
H	-5.672710	1.070594	1.080089
H	-4.891738	-0.175122	2.055734
H	-4.567853	1.531927	2.373389

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	1.408864
O1	C8	1.408653
N2	C3	1.456986
N2	C7	1.447149
N2	C6	1.445240
C3	H21	1.094429
C3	C5	1.530681
C3	C4	1.542002
C4	H22	1.094932
C4	H23	1.094436
C4	C10	1.529192
C5	H25	1.094266
C5	C11	1.531001
C5	H24	1.095044
C6	H26	1.105700
C6	C8	1.522126
C6	H27	1.094263
C7	H28	1.092069
C7	C9	1.522836
C7	H29	1.104459
C8	C19	1.514358
C8	H30	1.102331
C9	H31	1.102253
C9	C20	1.513962
C10	H32	1.092488
C10	C12	1.537088
C10	H33	1.092558
C11	C13	1.532489
C11	H34	1.092912
C11	H35	1.093813
C12	H36	1.095742
C12	H37	1.093144
C12	C14	1.531589
C13	H39	1.093207
C13	H38	1.095508
C13	C15	1.536002
C14	C16	1.534831
C14	H40	1.092812
C14	H41	1.095316
C15	C17	1.529508
C15	H42	1.092827
C15	H43	1.092678
C16	C18	1.528455
C16	H45	1.093979
C16	H44	1.095984
C17	C18	1.530452
C17	H46	1.094106
C17	H47	1.094471
C18	H48	1.093022
C18	H49	1.093535
C19	H50	1.089464
C19	H52	1.090683
C19	H51	1.090420
C20	H53	1.089514
C20	H55	1.090427
C20	H54	1.090776

Total SCF energy

	Value	Units
Total Energy	-837.05532588	Eh
Nuclear Repulsion	1781.01009780	Eh
Electronic Energy	-2618.06542367	Eh
One Electron Energy	-4671.96509180	Eh
Two Electron Energy	2053.89966813	Eh
Potential Energy	-1669.88212454	Eh
Kinetic Energy	832.82679866	Eh
Virial Ratio	2.00507732
Dispersion correction	-0.030723103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01525	-9.56097	0.45428
y	-1.22371	1.23930	0.01560
z	-0.26335	0.38241	0.11905
μ [Debye]			1.19435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05532588	Eh
Final Single Point Energy	-837.08604898
Nuclear Repulsion	1781.0100978	Eh
Dispersion correction	-0.030723103	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License