dodemorph_cis_CONF112_octanol

Title:	dodemorph_cis_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438112
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_CONF112_octanol
O	-4.503911	-0.065302	0.446799
N	-1.746677	-0.182710	-0.185153
C	-0.458035	-0.024541	-0.875746
C	0.293734	-1.369248	-0.831463
C	0.365530	1.155934	-0.354214
C	-2.318600	0.973272	0.474827
C	-2.747980	-0.781992	-1.045349
C	-3.540539	0.552940	1.279235
C	-3.982780	-1.179967	-0.253317
C	0.731998	-1.872252	0.549388
C	1.708200	1.310984	-1.060091
C	2.064788	-1.363018	1.105045
C	2.614897	2.349838	-0.406833
C	3.294540	-1.797040	0.312738
C	4.079326	2.266812	-0.847152
C	4.609989	-1.200549	0.820811
C	4.723957	0.886488	-0.686197
C	4.704127	0.324959	0.741607
C	-4.202092	1.729661	1.963271
C	-5.076781	-1.722257	-1.147687
H	-0.648107	0.189131	-1.942508
H	1.142592	-1.332741	-1.518503
H	-0.366545	-2.124153	-1.266601
H	0.536324	1.051545	0.721526
H	-0.203502	2.081166	-0.481105
H	-2.611938	1.772478	-0.229851
H	-1.601040	1.403583	1.173187
H	-2.345223	-1.678897	-1.519968
H	-3.045278	-0.096627	-1.860853
H	-3.203049	-0.166013	2.042533
H	-3.684948	-1.957176	0.468044
H	0.784359	-2.965390	0.511475
H	-0.061270	-1.645792	1.267085
H	1.548604	1.561958	-2.114511
H	2.221795	0.352106	-1.060840
H	2.167362	-1.734638	2.130556
H	2.040387	-0.276182	1.194070
H	2.556784	2.234773	0.680077
H	2.239277	3.357082	-0.611217
H	3.168856	-1.554067	-0.746665
H	3.370080	-2.888920	0.350565
H	4.655044	3.007619	-0.282912
H	4.158946	2.564173	-1.897768
H	5.438864	-1.642520	0.257896
H	4.757883	-1.508083	1.861309
H	5.759033	0.943553	-1.035034
H	4.237430	0.188046	-1.371324
H	3.878629	0.758340	1.310368
H	5.607807	0.649007	1.265459
H	-3.500929	2.213765	2.643993
H	-4.540298	2.475849	1.241562
H	-5.063547	1.410408	2.551562
H	-4.722437	-2.599475	-1.690206
H	-5.949045	-2.025808	-0.567057
H	-5.397616	-0.980026	-1.881099

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	1.415365
O1	C9	1.415704
N2	C7	1.449719
N2	C6	1.448780
N2	C3	1.470556
C3	C5	1.530940
C3	H21	1.104429
C3	C4	1.541219
C4	H23	1.093250
C4	H22	1.092665
C4	C10	1.533570
C5	H24	1.094205
C5	H25	1.093596
C5	C11	1.524817
C6	C8	1.522132
C6	H27	1.089847
C6	H26	1.105146
C7	H29	1.105965
C7	H28	1.091749
C7	C9	1.520010
C8	C19	1.513351
C8	H30	1.101552
C9	H31	1.101417
C9	C20	1.513544
C10	H32	1.095048
C10	C12	1.531144
C10	H33	1.093457
C11	H34	1.095564
C11	H35	1.087763
C11	C13	1.525799
C12	H36	1.095580
C12	H37	1.090749
C12	C14	1.525915
C13	H39	1.094259
C13	H38	1.094527
C13	C15	1.531446
C14	H41	1.095143
C14	H40	1.094151
C14	C16	1.531126
C15	C17	1.531911
C15	H43	1.094786
C15	H42	1.094812
C16	C18	1.530461
C16	H45	1.095028
C16	H44	1.095101
C17	C18	1.534383
C17	H46	1.093767
C17	H47	1.092670
C18	H48	1.092133
C18	H49	1.093648
C19	H51	1.091808
C19	H52	1.090923
C19	H50	1.090582
C20	H55	1.091666
C20	H53	1.090595
C20	H54	1.090926

Solvation input


CPCM Dielectric	-0.01188829Eh
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	-837.07623288	Eh
Nuclear Repulsion	1739.54090629	Eh
Electronic Energy	-2576.61713917	Eh
One Electron Energy	-4589.23595294	Eh
Two Electron Energy	2012.61881377	Eh
Potential Energy	-1669.86620595	Eh
Kinetic Energy	832.78997307	Eh
Virial Ratio	2.00514687
Dispersion correction	-0.029227495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50053	-11.74090	0.75963
y	0.93395	-0.89295	0.04100
z	-0.49374	0.26616	-0.22758
μ [Debye]			2.01832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07623288	Eh
Final Single Point Energy	-837.10546037
CPCM Dielectric	-0.01188829	Eh
Nuclear Repulsion	1739.54090629	Eh
Dispersion correction	-0.029227495	Eh

Report data

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