cinmethylin_CONF53_octanol

Title:	cinmethylin_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375193
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_CONF53_octanol
O	2.091728	0.143563	-1.013670
O	0.045873	-1.761446	-0.146753
C	2.047086	0.951072	0.163256
C	2.339956	-1.117330	-0.397581
C	1.145563	-1.238928	0.565758
C	0.980194	0.229744	1.013711
C	3.417306	0.655013	0.799236
C	3.591331	-0.834251	0.456702
C	1.795527	2.412900	-0.178510
C	2.501006	-2.214631	-1.418283
C	0.542557	2.636877	-1.019303
C	1.743559	3.256947	1.091282
C	-1.169474	-1.822619	0.556555
C	-2.201316	-0.854002	0.031868
C	-3.413750	-0.702664	0.720527
C	-1.981062	-0.132972	-1.135904
C	-4.364037	0.181952	0.220322
C	-3.683738	-1.474190	1.978748
C	-2.938606	0.748128	-1.621411
C	-4.134761	0.907681	-0.941375
H	1.379539	-1.900956	1.408588
H	-0.023571	0.599755	0.798539
H	1.148318	0.357822	2.083072
H	3.436333	0.855538	1.870045
H	4.194233	1.267144	0.335339
H	4.496249	-1.009788	-0.127289
H	3.644957	-1.479432	1.334827
H	2.657378	2.749757	-0.767287
H	2.626579	-3.176670	-0.920167
H	1.642491	-2.291191	-2.084264
H	3.388808	-2.042779	-2.028613
H	0.442637	3.695336	-1.266105
H	0.571381	2.089044	-1.961177
H	-0.364892	2.346183	-0.487485
H	1.645935	4.314958	0.842429
H	2.644853	3.150316	1.696811
H	0.888140	2.990859	1.716299
H	-1.015849	-1.660279	1.630662
H	-1.560987	-2.843854	0.464413
H	-1.045719	-0.246416	-1.667719
H	-5.300447	0.306281	0.752172
H	-2.979512	-1.214428	2.773135
H	-4.686575	-1.275366	2.355126
H	-3.599184	-2.552137	1.823220
H	-2.745482	1.306300	-2.528952
H	-4.888109	1.593038	-1.308962

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	1.425143
O1	C3	1.428012
O2	C13	1.405508
O2	C5	1.410679
C3	C6	1.543323
C3	C9	1.522178
C3	C7	1.539358
C4	C8	1.541387
C4	C5	1.539280
C4	C10	1.507262
C5	C6	1.544347
C5	H21	1.096991
C6	H23	1.090047
C6	H22	1.091216
C7	H25	1.092484
C7	H24	1.089589
C7	C8	1.538025
C8	H26	1.091208
C8	H27	1.090980
C9	H28	1.096776
C9	C12	1.525611
C9	C11	1.525461
C10	H31	1.090976
C10	H29	1.090599
C10	H30	1.089238
C11	H34	1.091236
C11	H32	1.091435
C11	H33	1.089990
C12	H37	1.092333
C12	H35	1.091259
C12	H36	1.091039
C13	C14	1.509375
C13	H39	1.097585
C13	H38	1.097115
C14	C16	1.389996
C14	C15	1.402551
C15	C18	1.500422
C15	C17	1.391329
C16	C19	1.388865
C16	H40	1.081926
C17	C20	1.388809
C17	H41	1.084060
C18	H44	1.092386
C18	H43	1.089437
C18	H42	1.092914
C19	H45	1.082813
C19	C20	1.385169
C20	H46	1.082759

Solvation input


CPCM Dielectric	-0.01941884Eh
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	-852.12085183	Eh
Nuclear Repulsion	1687.76766657	Eh
Electronic Energy	-2539.88851840	Eh
One Electron Energy	-4510.21043683	Eh
Two Electron Energy	1970.32191843	Eh
Potential Energy	-1700.16978253	Eh
Kinetic Energy	848.04893070	Eh
Virial Ratio	2.00480152
Dispersion correction	-0.024892248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62920	-6.41053	0.21867
y	5.61205	-5.73753	-0.12547
z	6.40431	-4.69071	1.71360
μ [Debye]			4.40250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12085183	Eh
Final Single Point Energy	-852.14574407
CPCM Dielectric	-0.01941884	Eh
Nuclear Repulsion	1687.76766657	Eh
Dispersion correction	-0.024892248	Eh

Report data

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