dodemorph_cis_CONF69_water

Title:	dodemorph_cis_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438054
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_CONF69_water
O	-4.683890	-0.049383	0.143015
N	-1.839167	0.191893	0.235880
C	-0.469615	-0.117488	-0.202342
C	0.281003	-1.022413	0.783784
C	0.314234	1.192293	-0.437740
C	-2.624355	0.647581	-0.900962
C	-2.540396	-0.919190	0.856278
C	-4.035885	1.036061	-0.498633
C	-3.948796	-0.514573	1.261407
C	1.722436	-1.258270	0.360412
C	1.203695	1.186120	-1.686076
C	2.571866	-2.081446	1.316095
C	2.369713	2.174986	-1.627900
C	4.053592	-1.978737	0.948712
C	3.492205	1.796801	-0.657875
C	4.662742	-0.583411	1.202096
C	4.316582	0.582785	-1.087748
C	5.294507	0.089551	-0.019651
C	-4.865972	1.438078	-1.698799
C	-4.702753	-1.673777	1.875492
H	-0.520494	-0.669028	-1.159976
H	-0.221862	-1.987830	0.877521
H	0.271328	-0.561233	1.777960
H	0.908778	1.405671	0.456452
H	-0.375781	2.034272	-0.519700
H	-2.677809	-0.130111	-1.684314
H	-2.151549	1.518159	-1.359085
H	-2.021183	-1.228141	1.762971
H	-2.597366	-1.801791	0.194691
H	-3.975995	1.884743	0.199330
H	-3.871798	0.295123	2.003104
H	2.208998	-0.293568	0.245730
H	1.746971	-1.728146	-0.628897
H	0.579943	1.421292	-2.553769
H	1.589062	0.182735	-1.879196
H	2.252685	-3.127694	1.303740
H	2.429137	-1.728925	2.343539
H	1.983574	3.163164	-1.357750
H	2.794900	2.284849	-2.630613
H	4.171786	-2.254038	-0.105171
H	4.616230	-2.727661	1.510631
H	3.074836	1.639838	0.341347
H	4.169100	2.650552	-0.554611
H	5.432094	-0.666634	1.973243
H	3.905334	0.080235	1.630990
H	4.883394	0.851995	-1.984420
H	3.664145	-0.240035	-1.393261
H	5.897515	0.938680	0.318461
H	5.999268	-0.611626	-0.477355
H	-4.422531	2.304429	-2.189608
H	-4.925167	0.631001	-2.431156
H	-5.880676	1.709425	-1.405409
H	-4.777958	-2.513993	1.182966
H	-4.188185	-2.021425	2.771186
H	-5.711201	-1.379375	2.168108

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	1.417678
O1	C9	1.416886
N2	C3	1.470860
N2	C6	1.454848
N2	C7	1.452970
C3	C5	1.544460
C3	H21	1.106277
C3	C4	1.534523
C4	H22	1.092561
C4	H23	1.095977
C4	C10	1.520724
C5	H25	1.091681
C5	H24	1.094802
C5	C11	1.532815
C6	H27	1.091480
C6	C8	1.518289
C6	H26	1.105126
C7	H29	1.104503
C7	C9	1.520340
C7	H28	1.089553
C8	H30	1.100455
C8	C19	1.513625
C9	C20	1.513045
C9	H31	1.100750
C10	H32	1.086529
C10	H33	1.095499
C10	C12	1.520684
C11	H34	1.094195
C11	C13	1.529980
C11	H35	1.092055
C12	C14	1.530043
C12	H37	1.095575
C12	H36	1.093921
C13	H39	1.094663
C13	H38	1.094797
C13	C15	1.531000
C14	H41	1.092338
C14	C16	1.543438
C14	H40	1.095641
C15	C17	1.529125
C15	H43	1.094414
C15	H42	1.094202
C16	H45	1.094551
C16	H44	1.092473
C16	C18	1.531232
C17	C18	1.529852
C17	H46	1.094427
C17	H47	1.093638
C18	H48	1.094970
C18	H49	1.094454
C19	H50	1.089999
C19	H52	1.090565
C19	H51	1.091432
C20	H53	1.091426
C20	H55	1.090534
C20	H54	1.089912

Solvation input


CPCM Dielectric	-0.01530638Eh
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	-837.06539582	Eh
Nuclear Repulsion	1721.25351729	Eh
Electronic Energy	-2558.31891311	Eh
One Electron Energy	-4552.60053046	Eh
Two Electron Energy	1994.28161735	Eh
Potential Energy	-1669.87679993	Eh
Kinetic Energy	832.81140411	Eh
Virial Ratio	2.00510799
Dispersion correction	-0.028264145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42806	-12.59222	0.83583
y	-0.76804	0.75111	-0.01693
z	-1.37762	1.30772	-0.06991
μ [Debye]			2.13238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06539582	Eh
Final Single Point Energy	-837.09365997
CPCM Dielectric	-0.01530638	Eh
Nuclear Repulsion	1721.25351729	Eh
Dispersion correction	-0.028264145	Eh

Report data

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