dodemorph_cis_CONF18_water

Title:	dodemorph_cis_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438073
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_CONF18_water
O	-4.344815	-0.297507	0.583033
N	-1.808817	0.400202	-0.451700
C	-0.376400	0.303331	-0.732326
C	0.357286	-0.878156	-0.046284
C	0.342123	1.621196	-0.422429
C	-2.549079	-0.736126	-0.962692
C	-2.135286	0.611976	0.945656
C	-4.043007	-0.523582	-0.784082
C	-3.633483	0.805949	1.119600
C	1.077048	-1.824738	-1.009093
C	1.642494	1.778728	-1.215548
C	2.176481	-2.695701	-0.387986
C	2.659542	2.702194	-0.543467
C	3.530707	-1.994065	-0.218834
C	3.436421	1.992627	0.567021
C	3.721779	-1.167087	1.055651
C	4.507443	1.040517	0.023604
C	4.842478	-0.131284	0.947299
C	-4.845385	-1.717606	-1.253010
C	-4.015800	0.942103	2.577202
H	-0.317181	0.150640	-1.817428
H	-0.344067	-1.469741	0.549639
H	1.064371	-0.473352	0.677773
H	0.553967	1.675433	0.650289
H	-0.312674	2.467194	-0.647616
H	-2.269003	-1.685170	-0.473094
H	-2.333429	-0.851423	-2.028038
H	-1.631627	1.508706	1.310547
H	-1.813884	-0.223797	1.590378
H	-4.337391	0.360437	-1.369597
H	-3.926215	1.720037	0.581584
H	1.520786	-1.253736	-1.831010
H	0.327152	-2.469463	-1.478341
H	1.398100	2.147025	-2.215348
H	2.108550	0.801832	-1.374167
H	2.327826	-3.556272	-1.044478
H	1.839513	-3.110715	0.568235
H	2.143412	3.580385	-0.143786
H	3.366448	3.082534	-1.287070
H	3.692906	-1.367228	-1.101199
H	4.326482	-2.744187	-0.248961
H	2.727517	1.449223	1.200176
H	3.910195	2.727239	1.223461
H	3.933440	-1.845680	1.886898
H	2.797483	-0.658105	1.330026
H	5.416653	1.613243	-0.178985
H	4.194320	0.648196	-0.948413
H	5.078791	0.253818	1.944247
H	5.753285	-0.623537	0.591338
H	-4.582168	-2.618873	-0.696538
H	-5.916139	-1.545083	-1.139483
H	-4.652479	-1.906769	-2.309031
H	-3.751529	0.046537	3.142405
H	-3.494355	1.787574	3.025907
H	-5.086172	1.115572	2.692506

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	C8	1.418168
O1	C9	1.418278
N2	C3	1.462858
N2	C7	1.450529
N2	C6	1.449256
C3	H21	1.097391
C3	C5	1.532671
C3	C4	1.550761
C4	H22	1.094072
C4	H23	1.089997
C4	C10	1.530058
C5	H24	1.094780
C5	H25	1.093243
C5	C11	1.531280
C6	C8	1.519506
C6	H27	1.093051
C6	H26	1.104008
C7	H28	1.091303
C7	C9	1.520683
C7	H29	1.103396
C8	C19	1.513075
C8	H30	1.100445
C9	H31	1.100323
C9	C20	1.513046
C10	H32	1.094758
C10	C12	1.533983
C10	H33	1.094627
C11	C13	1.529336
C11	H34	1.093147
C11	H35	1.093935
C12	C14	1.534547
C12	H36	1.092918
C12	H37	1.095510
C13	H39	1.094221
C13	C15	1.529774
C13	H38	1.094237
C14	C16	1.531246
C14	H40	1.094441
C14	H41	1.094006
C15	H43	1.093174
C15	H42	1.094860
C15	C17	1.532613
C16	C18	1.529900
C16	H44	1.093737
C16	H45	1.090260
C17	C18	1.529241
C17	H46	1.093490
C17	H47	1.093974
C18	H48	1.094556
C18	H49	1.094802
C19	H51	1.090489
C19	H52	1.090035
C19	H50	1.091433
C20	H53	1.091482
C20	H54	1.089983
C20	H55	1.090451

Solvation input


CPCM Dielectric	-0.01521806Eh
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	-837.06355724	Eh
Nuclear Repulsion	1737.01515794	Eh
Electronic Energy	-2574.07871519	Eh
One Electron Energy	-4584.10884746	Eh
Two Electron Energy	2010.03013227	Eh
Potential Energy	-1669.87708330	Eh
Kinetic Energy	832.81352606	Eh
Virial Ratio	2.00510322
Dispersion correction	-0.029165931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.86188	-12.06679	0.79509
y	-1.32358	1.39696	0.07338
z	0.65137	-0.87580	-0.22442
μ [Debye]			2.10819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06355724	Eh
Final Single Point Energy	-837.09272317
CPCM Dielectric	-0.01521806	Eh
Nuclear Repulsion	1737.01515794	Eh
Dispersion correction	-0.029165931	Eh

Report data

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