dodemorph_cis_CONF1_octanol

Title:	dodemorph_cis_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438115
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_CONF1_octanol
O	-4.558788	-0.154754	0.408290
N	-1.888908	0.282475	-0.352069
C	-0.460990	0.120841	-0.614967
C	0.148038	-1.180749	-0.057283
C	0.327739	1.360246	-0.143556
C	-2.743742	-0.601992	-1.114154
C	-2.269669	0.272151	1.045076
C	-4.194680	-0.170424	-0.959884
C	-3.727563	0.684505	1.190169
C	1.626584	-1.311285	-0.392005
C	1.371414	1.846933	-1.158509
C	2.371995	-2.490411	0.217974
C	2.511128	2.664986	-0.548813
C	3.885066	-2.271089	0.129328
C	3.500205	1.862583	0.301632
C	4.406513	-1.159248	1.064579
C	4.399739	0.914297	-0.491953
C	5.209150	-0.046455	0.382589
C	-5.150485	-1.091134	-1.685647
C	-4.202028	0.598507	2.624609
H	-0.378962	0.077331	-1.708456
H	-0.405046	-2.046040	-0.437459
H	0.036104	-1.194794	1.032274
H	0.802794	1.150554	0.820281
H	-0.373469	2.177130	0.044955
H	-2.653637	-1.661069	-0.815058
H	-2.468449	-0.542310	-2.170626
H	-1.650796	0.979746	1.601841
H	-2.137471	-0.715618	1.519201
H	-4.288670	0.846369	-1.372565
H	-3.823303	1.722935	0.836432
H	2.124409	-0.407204	-0.047596
H	1.762622	-1.330800	-1.478918
H	0.860462	2.452210	-1.913039
H	1.789336	1.001766	-1.709563
H	2.094935	-3.420628	-0.287020
H	2.086600	-2.616433	1.268287
H	2.085716	3.467729	0.062542
H	3.060769	3.164544	-1.353357
H	4.142533	-2.039817	-0.910459
H	4.402372	-3.206805	0.354811
H	2.952356	1.311391	1.072106
H	4.139886	2.562140	0.848931
H	5.040987	-1.610071	1.831628
H	3.571036	-0.716716	1.616455
H	5.093028	1.515379	-1.088726
H	3.814619	0.340981	-1.216972
H	5.729953	0.535204	1.150774
H	5.996560	-0.504984	-0.224278
H	-5.084574	-2.114034	-1.309754
H	-6.182208	-0.753829	-1.576049
H	-4.921954	-1.109191	-2.751718
H	-4.123745	-0.420382	3.009235
H	-3.599858	1.245384	3.263277
H	-5.240798	0.918543	2.718081

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	C9	1.416554
O1	C8	1.415881
N2	C3	1.460887
N2	C7	1.448137
N2	C6	1.446996
C3	H21	1.097424
C3	C5	1.542870
C3	C4	1.541448
C4	H22	1.095064
C4	H23	1.095382
C4	C10	1.521570
C5	H24	1.094820
C5	H25	1.092945
C5	C11	1.535009
C6	C8	1.521602
C6	H27	1.093381
C6	H26	1.104184
C7	H28	1.092557
C7	C9	1.522019
C7	H29	1.103612
C8	C19	1.512614
C8	H30	1.101366
C9	H31	1.101196
C9	C20	1.513318
C10	H32	1.088030
C10	H33	1.095567
C10	C12	1.522514
C11	C13	1.529669
C11	H34	1.093960
C11	H35	1.092074
C12	C14	1.531452
C12	H37	1.095668
C12	H36	1.094114
C13	C15	1.531464
C13	H38	1.095046
C13	H39	1.094968
C14	H41	1.092709
C14	C16	1.543629
C14	H40	1.095871
C15	H43	1.094581
C15	H42	1.094341
C15	C17	1.529112
C16	C18	1.532203
C16	H44	1.092778
C16	H45	1.094725
C17	C18	1.530691
C17	H46	1.094572
C17	H47	1.093942
C18	H48	1.095295
C18	H49	1.094783
C19	H52	1.090440
C19	H51	1.090981
C19	H50	1.091771
C20	H54	1.090392
C20	H55	1.090964
C20	H53	1.091879

Solvation input


CPCM Dielectric	-0.01207867Eh
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	-837.07770366	Eh
Nuclear Repulsion	1723.62331187	Eh
Electronic Energy	-2560.70101553	Eh
One Electron Energy	-4557.37529744	Eh
Two Electron Energy	1996.67428191	Eh
Potential Energy	-1669.86698173	Eh
Kinetic Energy	832.78927807	Eh
Virial Ratio	2.00514947
Dispersion correction	-0.028471694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39403	-12.57768	0.81635
y	-0.94917	1.02252	0.07335
z	0.67035	-0.84414	-0.17379
μ [Debye]			2.12967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07770366	Eh
Final Single Point Energy	-837.10617535
CPCM Dielectric	-0.01207867	Eh
Nuclear Repulsion	1723.62331187	Eh
Dispersion correction	-0.028471694	Eh

Report data

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