cinmethylin_CONF75_octanol

Title:	cinmethylin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375187
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_CONF75_octanol
O	2.645223	-0.309840	-0.167663
O	-0.165576	-1.111957	-0.789277
C	2.391766	1.091727	-0.282702
C	1.623487	-0.633417	0.772282
C	0.351705	-0.118921	0.071022
C	0.905233	1.105549	-0.688081
C	2.478880	1.565839	1.180347
C	1.922799	0.339342	1.926744
C	3.339254	1.736236	-1.284141
C	1.649029	-2.092164	1.146413
C	3.024936	3.220008	-1.447010
C	4.810547	1.537497	-0.933737
C	-1.440302	-0.806558	-1.296196
C	-2.550721	-0.967724	-0.281808
C	-3.754158	-0.264228	-0.428170
C	-2.396271	-1.840744	0.790915
C	-4.757589	-0.445991	0.520934
C	-3.979477	0.670293	-1.581524
C	-3.403616	-2.008745	1.730229
C	-4.589629	-1.304060	1.597838
H	-0.405027	0.162470	0.811691
H	0.805233	0.963090	-1.768068
H	0.400983	2.036262	-0.428872
H	1.899085	2.472663	1.352862
H	3.507409	1.775285	1.476856
H	2.669714	-0.092510	2.595257
H	1.037861	0.555254	2.526582
H	3.155132	1.248846	-2.249303
H	0.850181	-2.312412	1.856062
H	1.522542	-2.746294	0.284294
H	2.594438	-2.346469	1.629128
H	3.179510	3.769752	-0.515921
H	3.676711	3.668396	-2.198904
H	1.996746	3.392425	-1.768963
H	5.442679	1.940814	-1.727302
H	5.072394	0.485623	-0.815173
H	5.084836	2.056069	-0.013052
H	-1.610628	-1.487158	-2.136534
H	-1.459162	0.206104	-1.718142
H	-1.474256	-2.397094	0.904068
H	-5.687735	0.100135	0.413901
H	-4.981184	1.097287	-1.547166
H	-3.271087	1.502102	-1.577386
H	-3.871535	0.167222	-2.544518
H	-3.258580	-2.687516	2.561155
H	-5.382331	-1.421456	2.325887

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	1.425533
O1	C3	1.428938
O2	C13	1.405404
O2	C5	1.412025
C3	C6	1.540878
C3	C7	1.540417
C3	C9	1.521843
C4	C8	1.539035
C4	C10	1.506177
C4	C5	1.540747
C5	C6	1.543359
C5	H21	1.095634
C6	H23	1.089809
C6	H22	1.093923
C7	H25	1.090714
C7	H24	1.090070
C7	C8	1.539685
C8	H26	1.091461
C8	H27	1.090660
C9	C12	1.525445
C9	C11	1.525418
C9	H28	1.096808
C10	H31	1.091551
C10	H30	1.089557
C10	H29	1.090995
C11	H32	1.092263
C11	H34	1.091126
C11	H33	1.091424
C12	H35	1.091788
C12	H37	1.091702
C12	H36	1.090440
C13	H38	1.094712
C13	C14	1.512610
C13	H39	1.097214
C14	C16	1.391673
C14	C15	1.401638
C15	C17	1.393094
C15	C18	1.501441
C16	H40	1.082793
C16	C19	1.387544
C17	H41	1.083919
C17	C20	1.387161
C18	H42	1.089459
C18	H43	1.092584
C18	H44	1.091828
C19	H45	1.082683
C19	C20	1.385906
C20	H46	1.082688

Solvation input


CPCM Dielectric	-0.01980799Eh
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	-852.12243400	Eh
Nuclear Repulsion	1648.39996791	Eh
Electronic Energy	-2500.52240191	Eh
One Electron Energy	-4431.08330956	Eh
Two Electron Energy	1930.56090764	Eh
Potential Energy	-1700.17139605	Eh
Kinetic Energy	848.04896204	Eh
Virial Ratio	2.00480335
Dispersion correction	-0.023230725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93392	-11.74024	-0.80632
y	11.43943	-10.18310	1.25633
z	-2.19664	2.45406	0.25742
μ [Debye]			3.85047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.122434	Eh
Final Single Point Energy	-852.14566473
CPCM Dielectric	-0.01980799	Eh
Nuclear Repulsion	1648.39996791	Eh
Dispersion correction	-0.023230725	Eh

Report data

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