dodemorph_cis_CONF92_octanol

Title:	dodemorph_cis_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438081
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_CONF92_octanol
O	-4.391707	-0.121097	0.612664
N	-1.822561	-0.011278	-0.554363
C	-0.456584	0.391146	-0.918426
C	0.290576	-0.753133	-1.630210
C	0.304406	1.077466	0.221667
C	-2.018088	-0.504571	0.795907
C	-2.822731	0.995438	-0.847565
C	-3.413617	-1.093084	0.936488
C	-4.219860	0.415337	-0.686475
C	0.740342	-1.988834	-0.841904
C	1.652200	1.653829	-0.197360
C	2.030262	-1.865647	-0.025770
C	2.526417	2.059287	0.986432
C	3.291384	-1.712070	-0.871966
C	4.005738	2.251087	0.644146
C	4.576704	-1.523075	-0.062258
C	4.671578	1.046775	-0.026928
C	4.629194	-0.252242	0.788651
C	-3.687939	-1.574723	2.344450
C	-5.297549	1.453864	-0.910136
H	-0.580729	1.148743	-1.700710
H	1.149996	-0.332338	-2.158979
H	-0.383260	-1.090210	-2.422271
H	0.462438	0.374394	1.043890
H	-0.322013	1.877636	0.631206
H	-1.898674	0.282879	1.559822
H	-1.290915	-1.283141	1.026474
H	-2.708761	1.327434	-1.882096
H	-2.728048	1.891376	-0.206960
H	-3.496853	-1.941739	0.239543
H	-4.333277	-0.389629	-1.429389
H	0.879756	-2.802823	-1.561564
H	-0.067387	-2.328256	-0.189741
H	1.503611	2.509527	-0.864598
H	2.181504	0.909435	-0.791032
H	2.135635	-2.767677	0.586385
H	1.948649	-1.040788	0.684123
H	2.435470	1.297463	1.766770
H	2.141376	2.979448	1.436430
H	3.177750	-0.879402	-1.572118
H	3.402486	-2.603270	-1.498509
H	4.546152	2.502289	1.562692
H	4.116496	3.119110	-0.013596
H	5.429070	-1.530212	-0.749770
H	4.712999	-2.391265	0.590901
H	5.713316	1.299345	-0.244183
H	4.212392	0.889676	-1.005828
H	3.777081	-0.252131	1.472177
H	5.509667	-0.295999	1.436036
H	-4.688576	-2.001078	2.428629
H	-2.975180	-2.350913	2.624678
H	-3.602379	-0.762379	3.068873
H	-5.214371	1.875165	-1.912527
H	-6.293166	1.017542	-0.818400
H	-5.217399	2.273296	-0.193352

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	1.416432
O1	C9	1.416000
N2	C3	1.469823
N2	C7	1.449063
N2	C6	1.450792
C3	H21	1.096054
C3	C5	1.532956
C3	C4	1.540863
C4	H23	1.093177
C4	C10	1.533190
C4	H22	1.093283
C5	H24	1.093314
C5	H25	1.095625
C5	C11	1.524574
C6	C8	1.521056
C6	H27	1.090006
C6	H26	1.103587
C7	H28	1.092458
C7	H29	1.105461
C7	C9	1.521327
C8	C19	1.513138
C8	H30	1.101306
C9	C20	1.513267
C9	H31	1.101252
C10	H32	1.095411
C10	C12	1.531386
C10	H33	1.092223
C11	H34	1.095219
C11	H35	1.089372
C11	C13	1.526439
C12	H37	1.091330
C12	H36	1.095215
C12	C14	1.526454
C13	H39	1.094281
C13	H38	1.094337
C13	C15	1.530470
C14	H40	1.093829
C14	H41	1.095051
C14	C16	1.530815
C15	H43	1.094694
C15	H42	1.094932
C15	C17	1.531029
C16	C18	1.530300
C16	H44	1.095103
C16	H45	1.094964
C17	C18	1.534409
C17	H47	1.092601
C17	H46	1.093714
C18	H48	1.092385
C18	H49	1.093734
C19	H52	1.091793
C19	H50	1.090935
C19	H51	1.090424
C20	H54	1.090892
C20	H53	1.090505
C20	H55	1.091637

Solvation input


CPCM Dielectric	-0.01261975Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07547746	Eh
Nuclear Repulsion	1742.19934245	Eh
Electronic Energy	-2579.27481991	Eh
One Electron Energy	-4594.50482182	Eh
Two Electron Energy	2015.23000192	Eh
Potential Energy	-1669.87741320	Eh
Kinetic Energy	832.80193574	Eh
Virial Ratio	2.00513152
Dispersion correction	-0.029592482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.75702	-11.99083	0.76619
y	0.57110	-0.43974	0.13136
z	0.96434	-1.23161	-0.26727
μ [Debye]			2.08943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07547746	Eh
Final Single Point Energy	-837.10506994
CPCM Dielectric	-0.01261975	Eh
Nuclear Repulsion	1742.19934245	Eh
Dispersion correction	-0.029592482	Eh

Report data

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