cinmethylin_CONF140_octanol

Title:	cinmethylin_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375224
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_CONF140_octanol
O	2.255415	0.244092	-1.059923
O	-0.342887	-0.686423	0.043540
C	2.534953	1.130743	0.024508
C	2.030081	-0.945557	-0.307669
C	0.911209	-0.516769	0.660605
C	1.275751	0.962899	0.898492
C	3.696906	0.418053	0.741432
C	3.324791	-1.059376	0.518837
C	2.782484	2.546779	-0.476992
C	1.731401	-2.126915	-1.194847
C	3.028269	3.497041	0.691332
C	3.921120	2.635102	-1.488567
C	-1.423782	-0.522528	0.919968
C	-2.727685	-0.744592	0.203737
C	-3.917192	-0.743993	0.948444
C	-2.782442	-0.934537	-1.172470
C	-5.124844	-0.940511	0.287489
C	-3.895381	-0.536969	2.434345
C	-3.997718	-1.127560	-1.817469
C	-5.173911	-1.132641	-1.086864
H	0.945855	-1.108611	1.584574
H	0.476036	1.615910	0.537190
H	1.450915	1.199068	1.947683
H	3.760394	0.691427	1.794568
H	4.657893	0.655641	0.283457
H	4.090142	-1.579998	-0.059350
H	3.180443	-1.619285	1.443569
H	1.861572	2.866495	-0.979702
H	1.516063	-3.006217	-0.586050
H	0.874700	-1.953174	-1.844967
H	2.591009	-2.364906	-1.822235
H	2.199399	3.503928	1.400766
H	3.935229	3.234707	1.240702
H	3.152778	4.520069	0.332302
H	4.884859	2.383208	-1.041552
H	4.003731	3.652910	-1.872935
H	3.767057	1.977454	-2.344290
H	-1.424781	0.483593	1.366839
H	-1.338810	-1.225059	1.763078
H	-1.873472	-0.931791	-1.757926
H	-6.044351	-0.942553	0.861437
H	-3.331812	-1.321321	2.945113
H	-3.429888	0.413153	2.706354
H	-4.903718	-0.537658	2.846183
H	-4.018786	-1.273014	-2.890085
H	-6.126359	-1.283636	-1.579086

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	1.428384
O1	C4	1.425457
O2	C13	1.401186
O2	C5	1.407945
C3	C9	1.522476
C3	C7	1.540143
C3	C6	1.541950
C4	C10	1.507283
C4	C8	1.540241
C4	C5	1.540548
C5	C6	1.542368
C5	H21	1.097814
C6	H23	1.089615
C6	H22	1.093849
C7	H24	1.089890
C7	H25	1.090727
C7	C8	1.539745
C8	H26	1.091380
C8	H27	1.090625
C9	C11	1.525906
C9	C12	1.525640
C9	H28	1.096820
C10	H29	1.090952
C10	H31	1.090496
C10	H30	1.089394
C11	H34	1.091325
C11	H32	1.091041
C11	H33	1.092338
C12	H36	1.091099
C12	H35	1.091818
C12	H37	1.090183
C13	H38	1.100897
C13	C14	1.504148
C13	H39	1.100729
C14	C15	1.403394
C14	C16	1.390332
C15	C18	1.500412
C15	C17	1.390649
C16	H40	1.081200
C16	C19	1.389308
C17	C20	1.388585
C17	H41	1.083934
C18	H43	1.092431
C18	H44	1.089199
C18	H42	1.092567
C19	C20	1.384644
C19	H45	1.082638
C20	H46	1.082700

Solvation input


CPCM Dielectric	-0.02069982Eh
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	-852.12433659	Eh
Nuclear Repulsion	1621.35030881	Eh
Electronic Energy	-2473.47464540	Eh
One Electron Energy	-4377.17380800	Eh
Two Electron Energy	1903.69916260	Eh
Potential Energy	-1700.16702534	Eh
Kinetic Energy	848.04268874	Eh
Virial Ratio	2.00481302
Dispersion correction	-0.021930918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97841	-13.64974	0.32867
y	7.60481	-7.47082	0.13399
z	5.91845	-4.14443	1.77402
μ [Debye]			4.59857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12433659	Eh
Final Single Point Energy	-852.14626751
CPCM Dielectric	-0.02069982	Eh
Nuclear Repulsion	1621.35030881	Eh
Dispersion correction	-0.021930918	Eh

Report data

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