cinmethylin_CONF115_octanol

Title:	cinmethylin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375230
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_CONF115_octanol
O	2.049481	0.055959	-1.084309
O	-0.389992	-0.735422	0.412134
C	2.432993	1.077871	-0.164743
C	1.932818	-1.025211	-0.163763
C	0.919354	-0.477280	0.858900
C	1.285354	1.020436	0.861461
C	3.682629	0.471946	0.500078
C	3.313184	-1.022993	0.520422
C	2.588705	2.418292	-0.866987
C	1.562129	-2.312955	-0.853154
C	2.973947	3.503803	0.133091
C	3.575610	2.379371	-2.028359
C	-1.383975	-0.328657	1.327888
C	-2.726019	-0.736421	0.795509
C	-3.291921	-0.084612	-0.310366
C	-3.407867	-1.787171	1.398527
C	-4.531838	-0.516611	-0.772801
C	-2.593562	1.058771	-0.987664
C	-4.645088	-2.206069	0.928921
C	-5.207359	-1.566458	-0.163802
H	1.065588	-0.940972	1.843709
H	0.443619	1.624969	0.511445
H	1.570770	1.391086	1.845584
H	3.860864	0.883779	1.493466
H	4.581205	0.649291	-0.092671
H	4.020313	-1.616435	-0.061922
H	3.280873	-1.450702	1.523266
H	1.603308	2.674823	-1.275109
H	0.636754	-2.228508	-1.422414
H	2.352847	-2.625686	-1.536834
H	1.430855	-3.108380	-0.118316
H	3.954189	3.314817	0.576379
H	3.023132	4.477638	-0.356856
H	2.252524	3.589851	0.947447
H	3.602987	3.348485	-2.529879
H	3.302968	1.635899	-2.777800
H	4.592647	2.161908	-1.695937
H	-1.352163	0.756960	1.489254
H	-1.213427	-0.794235	2.307892
H	-2.962553	-2.285582	2.251877
H	-4.979335	-0.019153	-1.625459
H	-2.395033	1.877967	-0.292669
H	-1.632402	0.758287	-1.406476
H	-3.197683	1.459807	-1.800757
H	-5.161977	-3.024763	1.412983
H	-6.170989	-1.880844	-0.544499

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	1.427231
O1	C4	1.424761
O2	C13	1.411405
O2	C5	1.407346
C3	C7	1.539715
C3	C9	1.521224
C3	C6	1.540607
C4	C10	1.506969
C4	C8	1.540625
C4	C5	1.540512
C5	C6	1.541790
C5	H21	1.098291
C6	H22	1.093841
C6	H23	1.089652
C7	H25	1.090982
C7	H24	1.090043
C7	C8	1.540047
C8	H27	1.090722
C8	H26	1.091480
C9	C11	1.525418
C9	C12	1.524559
C9	H28	1.096986
C10	H31	1.090835
C10	H30	1.091079
C10	H29	1.089728
C11	H33	1.091248
C11	H34	1.091344
C11	H32	1.092289
C12	H35	1.091537
C12	H37	1.091860
C12	H36	1.090296
C13	H38	1.098005
C13	H39	1.098297
C13	C14	1.500260
C14	C16	1.390188
C14	C15	1.402875
C15	C17	1.392072
C15	C18	1.501254
C16	C19	1.388064
C16	H40	1.083939
C17	H41	1.083856
C17	C20	1.389024
C18	H42	1.092481
C18	H44	1.089455
C18	H43	1.090652
C19	H45	1.082474
C19	C20	1.385386
C20	H46	1.082752

Solvation input


CPCM Dielectric	-0.02091658Eh
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	-852.12425403	Eh
Nuclear Repulsion	1641.58845329	Eh
Electronic Energy	-2493.71270732	Eh
One Electron Energy	-4417.82282006	Eh
Two Electron Energy	1924.11011274	Eh
Potential Energy	-1700.18843658	Eh
Kinetic Energy	848.06418256	Eh
Virial Ratio	2.00478746
Dispersion correction	-0.022851153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43340	-14.99198	0.44142
y	10.12008	-9.62433	0.49575
z	-1.26797	2.57861	1.31064
μ [Debye]			3.73428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12425403	Eh
Final Single Point Energy	-852.14710518
CPCM Dielectric	-0.02091658	Eh
Nuclear Repulsion	1641.58845329	Eh
Dispersion correction	-0.022851153	Eh

Report data

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