cinmethylin_CONF108_octanol

Title:	cinmethylin_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF108_octanol
O	1.930450	0.233802	-0.932294
O	0.027729	-1.835802	-0.213846
C	1.850968	0.954236	0.298891
C	2.277549	-1.045451	-0.406726
C	1.099905	-1.318547	0.544782
C	0.861506	0.094795	1.115888
C	3.250365	0.724101	0.891841
C	3.512727	-0.730272	0.460610
C	1.407036	2.391348	0.067480
C	2.514930	-2.056936	-1.498512
C	1.314505	3.142698	1.392168
C	2.294983	3.146689	-0.916011
C	-1.212072	-1.928074	0.437412
C	-2.220391	-0.924788	-0.069296
C	-3.478745	-0.848484	0.545476
C	-1.932761	-0.093391	-1.146207
C	-4.405797	0.073720	0.069143
C	-3.822186	-1.736280	1.705175
C	-2.870944	0.818349	-1.613424
C	-4.111249	0.906342	-1.002376
H	1.373862	-2.037880	1.326538
H	-0.165154	0.430545	0.957457
H	1.053988	0.143860	2.187546
H	3.272582	0.863068	1.972573
H	3.985635	1.403995	0.458461
H	4.423650	-0.815277	-0.134231
H	3.611364	-1.420021	1.300400
H	0.397559	2.344042	-0.359806
H	1.653699	-2.174189	-2.155469
H	3.370643	-1.767098	-2.110731
H	2.740599	-3.031165	-1.062821
H	2.292978	3.243441	1.867549
H	0.926443	4.150338	1.234034
H	0.648242	2.649206	2.101836
H	1.887617	4.142424	-1.099337
H	2.367435	2.645171	-1.881074
H	3.308199	3.281626	-0.532699
H	-1.101760	-1.829947	1.524890
H	-1.603061	-2.939835	0.271607
H	-0.962426	-0.141609	-1.622783
H	-5.376914	0.139182	0.546500
H	-3.171980	-1.552382	2.564390
H	-4.848999	-1.576425	2.032741
H	-3.718671	-2.794521	1.453769
H	-2.626519	1.459684	-2.450874
H	-4.848507	1.616571	-1.355421

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	C4	1.425899
O1	C3	1.428691
O2	C13	1.403481
O2	C5	1.411606
C3	C7	1.537161
C3	C9	1.521814
C3	C6	1.544396
C4	C8	1.541841
C4	C5	1.538439
C4	C10	1.507132
C5	H21	1.097103
C5	C6	1.542897
C6	H23	1.089912
C6	H22	1.091723
C7	H24	1.089856
C7	H25	1.091190
C7	C8	1.539479
C8	H26	1.091257
C8	H27	1.091206
C9	C12	1.525203
C9	C11	1.525741
C9	H28	1.097203
C10	H30	1.091358
C10	H31	1.090814
C10	H29	1.089523
C11	H32	1.092495
C11	H34	1.091361
C11	H33	1.091301
C12	H37	1.091670
C12	H36	1.090007
C12	H35	1.091349
C13	C14	1.509981
C13	H39	1.097280
C13	H38	1.097454
C14	C16	1.390572
C14	C15	1.402577
C15	C18	1.500345
C15	C17	1.391682
C16	C19	1.389154
C16	H40	1.082127
C17	H41	1.084077
C17	C20	1.388586
C18	H44	1.092609
C18	H43	1.089586
C18	H42	1.093086
C19	H45	1.082763
C19	C20	1.385453
C20	H46	1.082874

Solvation input


CPCM Dielectric	-0.01922864Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.12057069	Eh
Nuclear Repulsion	1680.72267210	Eh
Electronic Energy	-2532.84324279	Eh
One Electron Energy	-4496.08843167	Eh
Two Electron Energy	1963.24518888	Eh
Potential Energy	-1700.16218581	Eh
Kinetic Energy	848.04161512	Eh
Virial Ratio	2.00480985
Dispersion correction	-0.024165261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70677	-8.55304	0.15373
y	6.03706	-6.25462	-0.21756
z	6.64728	-4.95341	1.69387
μ [Debye]			4.35840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12057069	Eh
Final Single Point Energy	-852.14473595
CPCM Dielectric	-0.01922864	Eh
Nuclear Repulsion	1680.7226721	Eh
Dispersion correction	-0.024165261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License