cinmethylin_CONF80_octanol

Title:	cinmethylin_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375184
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_CONF80_octanol
O	2.604240	-0.116323	-0.692495
O	-0.233096	-0.948082	-0.929371
C	2.283070	1.108102	-0.030882
C	1.949157	-1.017399	0.196153
C	0.500048	-0.482856	0.185278
C	0.747143	1.030727	0.060369
C	2.844907	0.860571	1.381794
C	2.561363	-0.641656	1.560192
C	2.871684	2.302188	-0.768175
C	2.146098	-2.451435	-0.220404
C	2.474481	2.357669	-2.240372
C	2.497538	3.603116	-0.064771
C	-1.249480	-1.887056	-0.635418
C	-2.413589	-1.269468	0.096077
C	-3.231761	-0.311863	-0.523658
C	-2.660482	-1.628176	1.417163
C	-4.266134	0.257868	0.213404
C	-3.024343	0.091763	-1.954494
C	-3.697658	-1.054230	2.140539
C	-4.500289	-0.101818	1.534635
H	-0.013496	-0.740278	1.116625
H	0.269756	1.407650	-0.846437
H	0.344550	1.595296	0.901543
H	2.365393	1.482016	2.138069
H	3.916167	1.073344	1.411674
H	3.479699	-1.205895	1.732631
H	1.887322	-0.861403	2.389485
H	3.962402	2.197103	-0.719473
H	1.661504	-3.121110	0.491202
H	1.736298	-2.655426	-1.209415
H	3.207019	-2.705518	-0.235802
H	2.977804	3.191085	-2.733447
H	2.749301	1.450508	-2.778205
H	1.401126	2.510563	-2.369466
H	2.811676	3.614324	0.980133
H	1.419394	3.776880	-0.090487
H	2.973852	4.454408	-0.553726
H	-0.858192	-2.729761	-0.052955
H	-1.569622	-2.292937	-1.598616
H	-2.027457	-2.371950	1.888212
H	-4.902879	0.998502	-0.256642
H	-3.064033	-0.770508	-2.625768
H	-3.793994	0.792445	-2.278113
H	-2.055244	0.567743	-2.111073
H	-3.870878	-1.346790	3.168324
H	-5.309891	0.361561	2.084490

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	C3	1.428320
O1	C4	1.425050
O2	C5	1.412932
O2	C13	1.414608
C3	C9	1.521811
C3	C7	1.540320
C3	C6	1.540580
C4	C10	1.506242
C4	C8	1.541616
C4	C5	1.544594
C5	C6	1.538698
C5	H21	1.094258
C6	H23	1.090134
C6	H22	1.091910
C7	H25	1.092595
C7	C8	1.539126
C7	H24	1.089991
C8	H27	1.091030
C8	H26	1.091532
C9	H28	1.096850
C9	C11	1.525848
C9	C12	1.525508
C10	H29	1.090724
C10	H31	1.091031
C10	H30	1.089812
C11	H34	1.091848
C11	H33	1.089831
C11	H32	1.091347
C12	H37	1.091169
C12	H35	1.091161
C12	H36	1.092360
C13	C14	1.507199
C13	H38	1.096595
C13	H39	1.093152
C14	C16	1.391005
C14	C15	1.403739
C15	C18	1.501076
C15	C17	1.392042
C16	H40	1.084347
C16	C19	1.388676
C17	H41	1.083940
C17	C20	1.389192
C18	H44	1.090975
C18	H43	1.089976
C18	H42	1.093479
C19	H45	1.082561
C19	C20	1.385072
C20	H46	1.082828

Solvation input


CPCM Dielectric	-0.02004445Eh
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	-852.12179286	Eh
Nuclear Repulsion	1666.51591098	Eh
Electronic Energy	-2518.63770384	Eh
One Electron Energy	-4467.59552675	Eh
Two Electron Energy	1948.95782291	Eh
Potential Energy	-1700.16785495	Eh
Kinetic Energy	848.04606209	Eh
Virial Ratio	2.00480603
Dispersion correction	-0.023780400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34259	-9.81633	-0.47374
y	8.03875	-8.01019	0.02856
z	-2.05428	3.21281	1.15853
μ [Debye]			3.18226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12179286	Eh
Final Single Point Energy	-852.14557326
CPCM Dielectric	-0.02004445	Eh
Nuclear Repulsion	1666.51591098	Eh
Dispersion correction	-0.023780400	Eh

Report data

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