dodemorph_cis_CONF9_water

Title:	dodemorph_cis_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438052
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_CONF9_water
O	-4.353349	-0.165828	0.619464
N	-1.779869	0.307906	-0.452596
C	-0.373865	0.076219	-0.798865
C	0.231620	-1.205467	-0.184547
C	0.461446	1.318694	-0.453483
C	-2.680443	-0.658212	-1.049035
C	-2.031905	0.396264	0.973960
C	-4.126871	-0.276891	-0.776615
C	-3.481936	0.770092	1.234157
C	1.218605	-1.949242	-1.096251
C	1.721916	1.502086	-1.297375
C	2.332299	-2.720196	-0.378192
C	2.634466	2.617123	-0.785177
C	3.580929	-1.893262	-0.059736
C	3.445609	2.216599	0.448169
C	3.460626	-0.909019	1.101938
C	4.554396	1.189662	0.159374
C	4.636111	0.064422	1.192068
C	-5.094608	-1.298272	-1.332052
C	-3.798441	0.807571	2.713083
H	-0.367804	-0.035091	-1.890583
H	-0.566138	-1.906571	0.076238
H	0.702107	-0.953048	0.767136
H	0.728691	1.292299	0.607432
H	-0.160312	2.208323	-0.588732
H	-2.515152	-1.686561	-0.683999
H	-2.520780	-0.674728	-2.130209
H	-1.394966	1.164732	1.415795
H	-1.814223	-0.547110	1.502966
H	-4.321237	0.696559	-1.251506
H	-3.661191	1.766631	0.803327
H	1.683752	-1.261639	-1.806594
H	0.645342	-2.645090	-1.714994
H	1.421174	1.716325	-2.327130
H	2.296538	0.575201	-1.346829
H	2.642547	-3.550408	-1.018198
H	1.942260	-3.182320	0.535527
H	2.032455	3.503504	-0.560890
H	3.324568	2.916729	-1.579807
H	3.875674	-1.361283	-0.970628
H	4.408304	-2.574700	0.162634
H	2.764059	1.829229	1.211863
H	3.890089	3.111494	0.890341
H	3.372744	-1.476831	2.033058
H	2.537593	-0.332499	1.021584
H	5.517335	1.703287	0.106043
H	4.409280	0.750366	-0.832341
H	4.676508	0.503949	2.193442
H	5.574144	-0.486431	1.067955
H	-4.929283	-2.284898	-0.895631
H	-6.128819	-1.008519	-1.143101
H	-4.968843	-1.383494	-2.411481
H	-3.166217	1.541743	3.212741
H	-4.836095	1.093274	2.889037
H	-3.624959	-0.161375	3.184494

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	1.418684
O1	C9	1.418857
N2	C3	1.466434
N2	C7	1.451341
N2	C6	1.449192
C3	H21	1.097395
C3	C5	1.536482
C3	C4	1.544901
C4	H23	1.091226
C4	H22	1.093606
C4	C10	1.535755
C5	H25	1.093762
C5	H24	1.094375
C5	C11	1.527930
C6	H27	1.093024
C6	C8	1.520451
C6	H26	1.103664
C7	H28	1.091537
C7	C9	1.519881
C7	H29	1.103262
C8	C19	1.512694
C8	H30	1.100411
C9	H31	1.100380
C9	C20	1.512879
C10	H32	1.092587
C10	C12	1.533067
C10	H33	1.093471
C11	C13	1.529183
C11	H34	1.093956
C11	H35	1.091674
C12	H36	1.093212
C12	C14	1.531114
C12	H37	1.095706
C13	H38	1.094711
C13	H39	1.094277
C13	C15	1.529547
C14	H41	1.094694
C14	H40	1.095263
C14	C16	1.527316
C15	H43	1.092664
C15	H42	1.094438
C15	C17	1.538639
C16	C18	1.528881
C16	H44	1.094129
C16	H45	1.091248
C17	H46	1.092660
C17	H47	1.094321
C17	C18	1.529477
C18	H48	1.094333
C18	H49	1.094874
C19	H50	1.091433
C19	H51	1.090528
C19	H52	1.090067
C20	H55	1.091412
C20	H53	1.090126
C20	H54	1.090556

Solvation input


CPCM Dielectric	-0.01514815Eh
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	-837.06333358	Eh
Nuclear Repulsion	1739.22913003	Eh
Electronic Energy	-2576.29246361	Eh
One Electron Energy	-4588.54215567	Eh
Two Electron Energy	2012.24969206	Eh
Potential Energy	-1669.87695770	Eh
Kinetic Energy	832.81362412	Eh
Virial Ratio	2.00510283
Dispersion correction	-0.029164508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.63811	-11.84080	0.79731
y	-1.19656	1.19967	0.00311
z	0.56861	-0.83464	-0.26602
μ [Debye]			2.13645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06333358	Eh
Final Single Point Energy	-837.09249809
CPCM Dielectric	-0.01514815	Eh
Nuclear Repulsion	1739.22913003	Eh
Dispersion correction	-0.029164508	Eh

Report data

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