dodemorph_cis_CONF20_octanol

Title:	dodemorph_cis_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438100
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_CONF20_octanol
O	-4.264638	0.229431	-0.221846
N	-1.466095	0.109112	0.084987
C	-0.103505	-0.366856	0.326706
C	-0.027056	-1.779722	0.947937
C	0.673685	0.660388	1.157558
C	-2.123590	-0.523692	-1.038118
C	-2.343472	0.112990	1.237267
C	-3.421938	0.203167	-1.359090
C	-3.644219	0.828572	0.901088
C	1.089488	-2.711747	0.462235
C	0.801322	2.047943	0.526498
C	2.534809	-2.305546	0.773668
C	1.722778	2.091933	-0.693690
C	3.181275	-1.431179	-0.298119
C	3.205824	1.936997	-0.329813
C	4.491549	-0.793366	0.148414
C	4.054788	1.227640	-1.396131
C	5.072482	0.226798	-0.836833
C	-4.184451	-0.452037	-2.489701
C	-4.626259	0.786241	2.051059
H	0.352982	-0.417004	-0.667835
H	-0.966848	-2.301344	0.743426
H	0.027225	-1.699284	2.039232
H	1.666707	0.254103	1.366411
H	0.204743	0.753735	2.141862
H	-2.348612	-1.590864	-0.860465
H	-1.467654	-0.475458	-1.911336
H	-1.871250	0.640552	2.067840
H	-2.582088	-0.903810	1.594565
H	-3.166618	1.235686	-1.645548
H	-3.401418	1.876951	0.666305
H	0.981801	-2.869671	-0.616614
H	0.897705	-3.686999	0.917740
H	1.178727	2.745742	1.280454
H	-0.193160	2.408380	0.255500
H	3.142405	-3.206288	0.903564
H	2.567923	-1.791144	1.740644
H	1.566699	3.026300	-1.239962
H	1.430575	1.299928	-1.390852
H	2.479309	-0.648547	-0.588923
H	3.343461	-2.027521	-1.202890
H	3.273729	1.384700	0.609289
H	3.629292	2.919622	-0.104523
H	5.238115	-1.572307	0.333809
H	4.329774	-0.314205	1.119239
H	4.584597	1.959354	-2.011677
H	3.394929	0.698253	-2.089247
H	5.887120	0.763397	-0.340606
H	5.531906	-0.299985	-1.678753
H	-4.453591	-1.481926	-2.246253
H	-5.101251	0.094836	-2.715719
H	-3.579037	-0.467596	-3.396304
H	-4.889809	-0.241287	2.310288
H	-4.195447	1.255600	2.935888
H	-5.545110	1.321746	1.807830

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	1.415934
O1	C8	1.415683
N2	C7	1.448294
N2	C3	1.463429
N2	C6	1.447102
C3	C5	1.532831
C3	H21	1.095448
C3	C4	1.545303
C4	H23	1.095601
C4	H22	1.094131
C4	C10	1.533378
C5	C11	1.529653
C5	H24	1.093060
C5	H25	1.094292
C6	H26	1.105012
C6	H27	1.093201
C6	C8	1.522187
C7	C9	1.522175
C7	H28	1.091406
C7	H29	1.103849
C8	H30	1.101518
C8	C19	1.512944
C9	C20	1.512821
C9	H31	1.101442
C10	C12	1.533278
C10	H33	1.093335
C10	H32	1.095651
C11	H34	1.094444
C11	C13	1.529665
C11	H35	1.091947
C12	H37	1.095787
C12	H36	1.094250
C12	C14	1.526815
C13	H38	1.093533
C13	H39	1.094847
C13	C15	1.534874
C14	H41	1.095691
C14	H40	1.090796
C14	C16	1.524144
C15	H43	1.093450
C15	H42	1.091584
C15	C17	1.536542
C16	C18	1.532622
C16	H44	1.094752
C16	H45	1.094654
C17	C18	1.533036
C17	H47	1.093652
C17	H46	1.093160
C18	H48	1.094447
C18	H49	1.094258
C19	H51	1.091181
C19	H52	1.090274
C19	H50	1.091959
C20	H54	1.090330
C20	H55	1.090969
C20	H53	1.092004

Solvation input


CPCM Dielectric	-0.01185973Eh
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	-837.07523746	Eh
Nuclear Repulsion	1757.18166633	Eh
Electronic Energy	-2594.25690379	Eh
One Electron Energy	-4624.51134699	Eh
Two Electron Energy	2030.25444320	Eh
Potential Energy	-1669.86759454	Eh
Kinetic Energy	832.79235708	Eh
Virial Ratio	2.00514280
Dispersion correction	-0.029771904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18590	-10.45531	0.73059
y	-1.37723	1.22836	-0.14887
z	0.24874	-0.13951	0.10923
μ [Debye]			1.91540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07523746	Eh
Final Single Point Energy	-837.10500936
CPCM Dielectric	-0.01185973	Eh
Nuclear Repulsion	1757.18166633	Eh
Dispersion correction	-0.029771904	Eh

Report data

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