dodemorph_cis_CONF265_octanol

Title:	dodemorph_cis_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438094
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_CONF265_octanol
O	-4.421950	-0.231648	0.344889
N	-1.602056	0.053145	-0.015784
C	-0.332252	-0.021165	-0.749728
C	0.596414	-1.125340	-0.221279
C	0.407640	1.325263	-0.724675
C	-2.563062	0.908885	-0.693995
C	-2.230500	-1.243027	0.183141
C	-3.851260	1.038657	0.101567
C	-3.515829	-1.107342	0.985391
C	0.983326	-1.048317	1.253616
C	1.496336	1.448876	-1.794991
C	2.055681	-2.064489	1.647985
C	2.622698	2.426740	-1.415265
C	3.430801	-1.946895	0.984246
C	4.034251	1.857070	-1.580421
C	4.281160	-0.733280	1.378852
C	4.304215	0.545259	-0.840694
C	4.006791	0.585916	0.653773
C	-4.874597	1.876890	-0.633277
C	-4.206768	-2.440409	1.171325
H	-0.539648	-0.273280	-1.807880
H	1.501463	-1.092123	-0.831862
H	0.167577	-2.110089	-0.428717
H	0.848948	1.461683	0.265598
H	-0.282436	2.161791	-0.844535
H	-2.795029	0.528284	-1.706164
H	-2.158043	1.912725	-0.818933
H	-1.571947	-1.903084	0.746449
H	-2.451832	-1.746618	-0.775972
H	-3.611575	1.520209	1.062842
H	-3.251952	-0.698305	1.973972
H	0.103460	-1.228895	1.877806
H	1.317552	-0.043146	1.514387
H	1.038125	1.752828	-2.739844
H	1.924424	0.465443	-1.997654
H	1.667904	-3.068641	1.443043
H	2.193412	-2.019446	2.733515
H	2.492819	2.751104	-0.378815
H	2.547100	3.340661	-2.010067
H	3.335177	-2.008257	-0.103518
H	3.990432	-2.843814	1.265908
H	4.751425	2.613332	-1.244544
H	4.239930	1.702402	-2.644579
H	5.334171	-0.988238	1.218057
H	4.181345	-0.572507	2.457862
H	5.354792	0.272686	-0.987910
H	3.729554	-0.258845	-1.308264
H	2.974075	0.896619	0.821361
H	4.624582	1.365124	1.114025
H	-4.485522	2.879814	-0.811360
H	-5.130023	1.438807	-1.600285
H	-5.792605	1.978678	-0.052751
H	-5.122588	-2.330371	1.753831
H	-4.464795	-2.893682	0.212201
H	-3.557515	-3.133522	1.707380

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	1.413707
O1	C9	1.413555
N2	C6	1.454577
N2	C3	1.468536
N2	C7	1.454158
C3	C5	1.536534
C3	H21	1.107367
C3	C4	1.536516
C4	H23	1.093921
C4	H22	1.092259
C4	C10	1.526744
C5	H24	1.092705
C5	H25	1.091032
C5	C11	1.531703
C6	C8	1.519610
C6	H27	1.089653
C6	H26	1.105962
C7	H28	1.089350
C7	H29	1.105662
C7	C9	1.521212
C8	H30	1.101540
C8	C19	1.513225
C9	H31	1.101923
C9	C20	1.512956
C10	C12	1.529077
C10	H33	1.090907
C10	H32	1.093794
C11	C13	1.539188
C11	H34	1.093202
C11	H35	1.091546
C12	H37	1.095159
C12	H36	1.095762
C12	C14	1.531448
C13	H38	1.093759
C13	H39	1.093049
C13	C15	1.531105
C14	H41	1.094068
C14	H40	1.093682
C14	C16	1.533521
C15	H43	1.094833
C15	C17	1.530008
C15	H42	1.095027
C16	H45	1.095479
C16	H44	1.095304
C16	C18	1.530129
C17	H46	1.095299
C17	C18	1.524318
C17	H47	1.093362
C18	H48	1.091386
C18	H49	1.095748
C19	H52	1.090922
C19	H51	1.091908
C19	H50	1.090390
C20	H53	1.090939
C20	H55	1.090546
C20	H54	1.091766

Solvation input


CPCM Dielectric	-0.01330526Eh
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	-837.07532643	Eh
Nuclear Repulsion	1743.98948179	Eh
Electronic Energy	-2581.06480822	Eh
One Electron Energy	-4598.07299842	Eh
Two Electron Energy	2017.00819020	Eh
Potential Energy	-1669.86772128	Eh
Kinetic Energy	832.79239485	Eh
Virial Ratio	2.00514286
Dispersion correction	-0.029285362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23780	-11.48831	0.74949
y	-0.19464	0.20434	0.00970
z	-0.95979	0.76796	-0.19183
μ [Debye]			1.96662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07532643	Eh
Final Single Point Energy	-837.10461179
CPCM Dielectric	-0.01330526	Eh
Nuclear Repulsion	1743.98948179	Eh
Dispersion correction	-0.029285362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License