dodemorph_cis_CONF49_water

Title:	dodemorph_cis_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438058
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_CONF49_water
O	-4.165040	-0.142745	0.848989
N	-1.760837	-0.000960	-0.644515
C	-0.474666	0.497916	-1.148749
C	0.471046	-0.633741	-1.588837
C	0.205059	1.520353	-0.225118
C	-1.765314	-0.401106	0.751022
C	-2.849298	0.932919	-0.868628
C	-3.096483	-1.036974	1.117917
C	-4.180624	0.299898	-0.498684
C	1.248730	-1.413123	-0.526380
C	1.374000	2.268312	-0.873948
C	2.436213	-2.162060	-1.133746
C	2.394986	2.824148	0.121748
C	3.450162	-2.706106	-0.121018
C	3.081849	1.766435	0.987012
C	4.595420	-1.771915	0.285381
C	3.827197	0.687277	0.206175
C	4.211913	-0.513416	1.070375
C	-3.153531	-1.404310	2.584544
C	-5.331607	1.268328	-0.661173
H	-0.727401	1.021684	-2.077463
H	1.204059	-0.184114	-2.264845
H	-0.094626	-1.330280	-2.213519
H	0.542095	1.015265	0.681760
H	-0.535938	2.253249	0.108852
H	-1.589583	0.445322	1.435070
H	-0.975741	-1.129828	0.935555
H	-2.879471	1.202801	-1.926793
H	-2.731424	1.871624	-0.299709
H	-3.224992	-1.946679	0.512463
H	-4.342049	-0.564280	-1.160265
H	0.601879	-2.136573	-0.022504
H	1.599414	-0.738817	0.255967
H	0.980783	3.093194	-1.474569
H	1.894506	1.622762	-1.583554
H	2.955964	-1.511015	-1.845023
H	2.045750	-2.990823	-1.731932
H	1.905330	3.550463	0.778061
H	3.153417	3.384127	-0.434145
H	3.907846	-3.606669	-0.539494
H	2.922481	-3.038177	0.780148
H	2.337606	1.283062	1.627274
H	3.774062	2.262839	1.673907
H	5.159906	-1.486401	-0.609436
H	5.287969	-2.362398	0.891516
H	4.728172	1.111540	-0.249124
H	3.214893	0.348558	-0.629892
H	3.385758	-0.756700	1.747604
H	5.044074	-0.224308	1.718883
H	-2.365847	-2.119347	2.822282
H	-3.014668	-0.528567	3.220958
H	-4.106803	-1.867419	2.841664
H	-5.207364	2.147882	-0.027128
H	-5.393091	1.606800	-1.695599
H	-6.283362	0.797633	-0.412148

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	1.418590
O1	C8	1.419078
N2	C6	1.451778
N2	C7	1.451587
N2	C3	1.468797
C3	H21	1.095773
C3	C5	1.536391
C3	C4	1.539057
C4	H23	1.093334
C4	C10	1.530047
C4	H22	1.093828
C5	H25	1.094417
C5	H24	1.091391
C5	C11	1.531942
C6	H27	1.090190
C6	C8	1.520181
C6	H26	1.102381
C7	C9	1.519869
C7	H28	1.092456
C7	H29	1.103961
C8	C19	1.513005
C8	H30	1.100296
C9	C20	1.512951
C9	H31	1.100250
C10	H32	1.093475
C10	C12	1.529678
C10	H33	1.090750
C11	H35	1.091422
C11	H34	1.093524
C11	C13	1.530613
C12	C14	1.532872
C12	H36	1.095407
C12	H37	1.094137
C13	C15	1.529451
C13	H38	1.094552
C13	H39	1.094446
C14	H41	1.095819
C14	C16	1.532804
C14	H40	1.093440
C15	H43	1.094258
C15	C17	1.526379
C15	H42	1.094295
C16	C18	1.532029
C16	H45	1.093478
C16	H44	1.095838
C17	H46	1.095012
C17	H47	1.090254
C17	C18	1.528565
C18	H49	1.093909
C18	H48	1.095609
C19	H51	1.091436
C19	H52	1.090554
C19	H50	1.090066
C20	H55	1.090598
C20	H54	1.090129
C20	H53	1.091359

Solvation input


CPCM Dielectric	-0.01527390Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.06345890	Eh
Nuclear Repulsion	1747.80290226	Eh
Electronic Energy	-2584.86636117	Eh
One Electron Energy	-4605.72150711	Eh
Two Electron Energy	2020.85514595	Eh
Potential Energy	-1669.87818055	Eh
Kinetic Energy	832.81472165	Eh
Virial Ratio	2.00510166
Dispersion correction	-0.029327809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.35907	-11.57375	0.78532
y	0.64133	-0.46470	0.17663
z	0.89427	-1.25210	-0.35783
μ [Debye]			2.23906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.0634589	Eh
Final Single Point Energy	-837.09278671
CPCM Dielectric	-0.0152739	Eh
Nuclear Repulsion	1747.80290226	Eh
Dispersion correction	-0.029327809	Eh

Report data

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