dodemorph_cis_CONF11_water

Title:	dodemorph_cis_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438078
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_CONF11_water
O	-4.235570	0.560954	-0.186008
N	-1.616406	-0.469831	-0.237107
C	-0.180343	-0.701614	-0.064483
C	0.062824	-2.171269	0.337460
C	0.550022	0.254275	0.896911
C	-2.378989	-0.440868	0.991826
C	-1.995630	0.643557	-1.081093
C	-3.868084	-0.493417	0.689992
C	-3.483268	0.567071	-1.390378
C	1.203744	-2.901709	-0.381445
C	0.794243	1.667976	0.367731
C	2.634101	-2.505016	-0.006508
C	1.909249	2.432691	1.088133
C	3.202469	-1.299234	-0.749880
C	3.293841	1.788160	1.010487
C	4.511839	-0.802807	-0.140799
C	3.862345	1.676400	-0.405470
C	4.937425	0.600408	-0.578554
C	-4.700474	-0.369993	1.947538
C	-3.950445	1.736557	-2.228799
H	0.249919	-0.558272	-1.062902
H	-0.850595	-2.732867	0.130069
H	0.221367	-2.248266	1.418811
H	1.508760	-0.208505	1.137982
H	0.018247	0.297651	1.852858
H	-2.176442	0.458947	1.598304
H	-2.121421	-1.304388	1.609184
H	-1.436573	0.592938	-2.018716
H	-1.787326	1.627595	-0.631832
H	-4.086311	-1.457966	0.207215
H	-3.672773	-0.367628	-1.938945
H	1.065795	-2.810505	-1.464584
H	1.081212	-3.965148	-0.159288
H	-0.121646	2.258236	0.443032
H	1.018579	1.616038	-0.702325
H	3.295050	-3.359874	-0.178660
H	2.676592	-2.315711	1.072292
H	1.636582	2.550935	2.141632
H	1.957299	3.445758	0.676096
H	2.468656	-0.493698	-0.748614
H	3.351981	-1.553973	-1.804296
H	3.246426	0.801723	1.476241
H	3.987541	2.362262	1.631513
H	5.315906	-1.506647	-0.375614
H	4.419667	-0.825558	0.949150
H	4.279418	2.642754	-0.703299
H	3.056601	1.482079	-1.116743
H	5.832951	0.881264	-0.015508
H	5.238750	0.579825	-1.630370
H	-5.766759	-0.433066	1.727401
H	-4.458247	-1.179047	2.636888
H	-4.511900	0.574945	2.460378
H	-3.766348	2.688632	-1.727963
H	-3.418546	1.750091	-3.180254
H	-5.016227	1.665869	-2.448978

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	1.420036
O1	C8	1.419197
N2	C3	1.464855
N2	C6	1.446599
N2	C7	1.447673
C3	C5	1.539947
C3	H21	1.096591
C3	C4	1.542911
C4	H22	1.092125
C4	H23	1.095621
C4	C10	1.533644
C5	H24	1.091540
C5	C11	1.529126
C5	H25	1.094761
C6	C8	1.520286
C6	H27	1.092309
C6	H26	1.103860
C7	H29	1.101616
C7	C9	1.521372
C7	H28	1.092815
C8	C19	1.513119
C8	H30	1.100478
C9	H31	1.100227
C9	C20	1.512912
C10	H32	1.095691
C10	C12	1.530968
C10	H33	1.093284
C11	C13	1.531994
C11	H35	1.094552
C11	H34	1.092213
C12	H36	1.094199
C12	H37	1.096107
C12	C14	1.526288
C13	H38	1.094618
C13	H39	1.094709
C13	C15	1.529230
C14	H41	1.095006
C14	H40	1.089666
C14	C16	1.527046
C15	H42	1.091894
C15	H43	1.093840
C15	C17	1.529909
C16	H45	1.094076
C16	H44	1.094099
C16	C18	1.530283
C17	H46	1.093843
C17	H47	1.092197
C17	C18	1.530854
C18	H49	1.094320
C18	H48	1.094471
C19	H50	1.090597
C19	H51	1.090159
C19	H52	1.091546
C20	H53	1.091410
C20	H55	1.090581
C20	H54	1.090122

Solvation input


CPCM Dielectric	-0.01465094Eh
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	-837.06306266	Eh
Nuclear Repulsion	1750.87356326	Eh
Electronic Energy	-2587.93662592	Eh
One Electron Energy	-4611.87533080	Eh
Two Electron Energy	2023.93870488	Eh
Potential Energy	-1669.88007900	Eh
Kinetic Energy	832.81701633	Eh
Virial Ratio	2.00509841
Dispersion correction	-0.029603155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95183	-11.12743	0.82439
y	0.95806	-1.20052	-0.24246
z	1.34061	-1.29899	0.04162
μ [Debye]			2.18675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06306266	Eh
Final Single Point Energy	-837.09266582
CPCM Dielectric	-0.01465094	Eh
Nuclear Repulsion	1750.87356326	Eh
Dispersion correction	-0.029603155	Eh

Report data

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