dodemorph_trans_CONF2_water

Title:	dodemorph_trans_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438032
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_trans_CONF2_water
O	4.160815	-0.326457	0.836566
N	1.505195	0.039819	-0.067154
C	0.128535	-0.262115	-0.470536
C	-0.151474	-1.754072	-0.730453
C	-0.296625	0.600963	-1.663616
C	1.788655	-0.343147	1.302340
C	2.525991	-0.521656	-0.932751
C	3.165997	0.145082	1.735316
C	3.901229	-0.018393	-0.525547
C	-1.635268	-2.112987	-0.636986
C	-0.586818	2.067485	-1.338840
C	-2.190691	-2.092207	0.787150
C	-1.749523	2.296956	-0.372064
C	-3.718205	-2.060869	0.862047
C	-3.118046	1.899377	-0.924294
C	-4.358664	-0.804681	0.270351
C	-4.192999	1.743916	0.153582
C	-4.017338	0.489484	1.011254
C	3.243772	1.650990	1.941052
C	4.996516	-0.655043	-1.353693
H	-0.482876	0.033844	0.387036
H	0.403350	-2.368777	-0.014023
H	0.224241	-2.029488	-1.720862
H	-1.183251	0.157768	-2.122667
H	0.472659	0.554163	-2.440202
H	1.746523	-1.435660	1.447389
H	1.036240	0.090505	1.965530
H	2.346202	-0.225405	-1.968215
H	2.537312	-1.624680	-0.909088
H	3.395089	-0.333554	2.691611
H	3.931262	1.069289	-0.676679
H	-1.793454	-3.108518	-1.061505
H	-2.205043	-1.432895	-1.275363
H	-0.796338	2.592922	-2.276120
H	0.311288	2.538112	-0.932002
H	-1.784274	-1.239197	1.336916
H	-1.827168	-2.976329	1.318981
H	-1.777166	3.355773	-0.098044
H	-1.551524	1.764803	0.562663
H	-4.023843	-2.163051	1.908101
H	-4.119042	-2.938285	0.344624
H	-3.040942	0.966131	-1.489434
H	-3.435598	2.653049	-1.650719
H	-5.445246	-0.929776	0.261708
H	-4.072632	-0.719316	-0.780993
H	-5.181336	1.721416	-0.316248
H	-4.186076	2.630196	0.795840
H	-4.644220	0.564784	1.904165
H	-2.989124	0.456680	1.381118
H	2.997483	2.221012	1.046116
H	2.546097	1.952074	2.723753
H	4.243957	1.943370	2.263805
H	4.993452	-1.741639	-1.251144
H	4.855723	-0.416741	-2.408052
H	5.980521	-0.286039	-1.062259

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	1.421184
O1	C9	1.420437
N2	C3	1.465972
N2	C6	1.450009
N2	C7	1.451391
C3	H21	1.094004
C3	C5	1.532679
C3	C4	1.540097
C4	H22	1.094972
C4	H23	1.094498
C4	C10	1.529445
C5	H25	1.094109
C5	C11	1.529829
C5	H24	1.092362
C6	H26	1.102905
C6	C8	1.524109
C6	H27	1.092705
C7	H29	1.103336
C7	H28	1.091913
C7	C9	1.519990
C8	C19	1.521885
C8	H30	1.093652
C9	H31	1.098542
C9	C20	1.513540
C10	H32	1.093765
C10	H33	1.093021
C10	C12	1.528754
C11	C13	1.529443
C11	H34	1.094750
C11	H35	1.092521
C12	H36	1.093180
C12	H37	1.093922
C12	C14	1.529670
C13	C15	1.528359
C13	H38	1.094050
C13	H39	1.093666
C14	C16	1.529150
C14	H40	1.094571
C14	H41	1.094649
C15	H43	1.093871
C15	H42	1.093744
C15	C17	1.530199
C16	H44	1.093793
C16	H45	1.092898
C16	C18	1.529805
C17	H46	1.094558
C17	C18	1.529725
C17	H47	1.094548
C18	H49	1.093206
C18	H48	1.093591
C19	H52	1.090883
C19	H51	1.090882
C19	H50	1.089263
C20	H53	1.091429
C20	H55	1.090579
C20	H54	1.090084

Solvation input


CPCM Dielectric	-0.01546233Eh
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	-837.06613016	Eh
Nuclear Repulsion	1768.70759510	Eh
Electronic Energy	-2605.77372526	Eh
One Electron Energy	-4647.58378494	Eh
Two Electron Energy	2041.81005967	Eh
Potential Energy	-1669.87553487	Eh
Kinetic Energy	832.80940471	Eh
Virial Ratio	2.00511128
Dispersion correction	-0.030474626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64904	10.81659	-0.83245
y	1.22652	-1.26643	-0.03991
z	-1.93354	1.68282	-0.25072
μ [Debye]			2.21214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06613016	Eh
Final Single Point Energy	-837.09660479
CPCM Dielectric	-0.01546233	Eh
Nuclear Repulsion	1768.7075951	Eh
Dispersion correction	-0.030474626	Eh

Report data

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