dodemorph_cis_CONF64_gas

Title:	dodemorph_cis_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438119
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_CONF64_gas
O	-4.200153	0.106693	-0.358821
N	-1.447446	0.241880	0.209586
C	-0.086285	-0.119194	0.586669
C	0.075646	-1.515250	1.239817
C	0.547621	1.005283	1.413453
C	-1.936540	-0.458203	-0.956928
C	-2.427338	0.193550	1.272466
C	-3.262717	0.137009	-1.409692
C	-3.747639	0.782100	0.792422
C	1.246623	-2.311668	0.653659
C	0.750873	2.320463	0.659864
C	2.590040	-1.619519	0.839699
C	1.582918	2.233645	-0.623403
C	3.747661	-2.119941	-0.020324
C	3.015297	1.683981	-0.468159
C	4.845440	-1.054627	-0.152994
C	3.343502	0.612969	-1.510210
C	4.681940	-0.108740	-1.350506
C	-3.855849	-0.613406	-2.583261
C	-4.831052	0.679734	1.845022
H	0.457601	-0.163307	-0.364162
H	-0.836729	-2.099645	1.091893
H	0.192617	-1.419026	2.324480
H	1.500458	0.657229	1.816099
H	-0.061773	1.200160	2.301256
H	-2.074486	-1.541551	-0.783265
H	-1.207208	-0.353859	-1.765496
H	-2.077716	0.776717	2.126824
H	-2.611111	-0.833063	1.636618
H	-3.072103	1.182470	-1.702538
H	-3.569770	1.842990	0.551451
H	1.061153	-2.451055	-0.417783
H	1.269334	-3.315787	1.086687
H	1.217284	3.036540	1.343523
H	-0.227136	2.733979	0.403550
H	2.880321	-1.649360	1.895588
H	2.460045	-0.567044	0.612447
H	1.619479	3.231026	-1.067732
H	1.039191	1.625626	-1.352722
H	3.382190	-2.392136	-1.017071
H	4.160363	-3.039083	0.403144
H	3.161917	1.285658	0.538965
H	3.741193	2.497135	-0.553821
H	5.820456	-1.537138	-0.256553
H	4.904286	-0.482804	0.779065
H	3.326290	1.083225	-2.498396
H	2.534058	-0.124691	-1.536851
H	5.488014	0.631423	-1.322541
H	4.851389	-0.693726	-2.259938
H	-3.180512	-0.581466	-3.438569
H	-4.036497	-1.659226	-2.331120
H	-4.803395	-0.170503	-2.888421
H	-5.766376	1.105528	1.482997
H	-5.016256	-0.359823	2.118807
H	-4.542296	1.221986	2.745897

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	1.409363
O1	C8	1.408558
N2	C3	1.457850
N2	C7	1.446457
N2	C6	1.445712
C3	C5	1.532924
C3	C4	1.549773
C3	H21	1.096284
C4	H23	1.095187
C4	H22	1.093539
C4	C10	1.532661
C5	C11	1.529348
C5	H24	1.091404
C5	H25	1.094318
C6	H26	1.105817
C6	H27	1.093890
C6	C8	1.522504
C7	C9	1.523164
C7	H28	1.091901
C7	H29	1.104678
C8	H30	1.102307
C8	C19	1.513999
C9	C20	1.514011
C9	H31	1.102357
C10	C12	1.522646
C10	H33	1.093748
C10	H32	1.096274
C11	C13	1.531865
C11	H34	1.094393
C11	H35	1.092334
C12	H36	1.095470
C12	H37	1.084549
C12	C14	1.526482
C13	C15	1.542057
C13	H39	1.094181
C13	H38	1.092490
C14	H41	1.092918
C14	C16	1.535452
C14	H40	1.095976
C15	H43	1.093381
C15	H42	1.092912
C15	C17	1.529920
C16	H44	1.092793
C16	H45	1.095070
C16	C18	1.534754
C17	H47	1.095469
C17	C18	1.528982
C17	H46	1.094508
C18	H48	1.094705
C18	H49	1.094526
C19	H50	1.090253
C19	H52	1.089555
C19	H51	1.090847
C20	H53	1.089584
C20	H55	1.090410
C20	H54	1.090843

Total SCF energy

	Value	Units
Total Energy	-837.05580503	Eh
Nuclear Repulsion	1763.60596856	Eh
Electronic Energy	-2600.66177358	Eh
One Electron Energy	-4637.16624839	Eh
Two Electron Energy	2036.50447481	Eh
Potential Energy	-1669.87766731	Eh
Kinetic Energy	832.82186229	Eh
Virial Ratio	2.00508385
Dispersion correction	-0.030107099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16881	-10.69225	0.47656
y	-1.29594	1.31850	0.02256
z	-0.24006	0.33009	0.09003
μ [Debye]			1.23409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05580503	Eh
Final Single Point Energy	-837.08591212
Nuclear Repulsion	1763.60596856	Eh
Dispersion correction	-0.030107099	Eh

Report data

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