cinmethylin_CONF27_octanol

Title:	cinmethylin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375198
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_CONF27_octanol
O	2.465055	0.029926	-0.721215
O	-0.424727	-0.377077	-1.207752
C	2.295006	1.207279	0.068800
C	1.603089	-0.840386	0.007621
C	0.266676	-0.075202	-0.017522
C	0.763729	1.384861	0.043249
C	2.680058	0.717967	1.475789
C	2.161384	-0.730996	1.438523
C	3.089071	2.369800	-0.508157
C	1.599255	-2.233324	-0.566081
C	2.921330	3.615875	0.354831
C	4.567758	2.049738	-0.702024
C	-1.713473	0.191695	-1.303349
C	-2.692518	-0.373343	-0.307431
C	-3.140661	-1.699947	-0.402010
C	-3.142395	0.428657	0.735699
C	-4.028893	-2.172074	0.560142
C	-2.699602	-2.603663	-1.516507
C	-4.028734	-0.053769	1.689019
C	-4.470341	-1.363633	1.599706
H	-0.345345	-0.340911	0.851932
H	0.462490	1.933031	-0.854003
H	0.382491	1.932103	0.905514
H	2.220388	1.319041	2.260283
H	3.759403	0.748753	1.631719
H	2.972492	-1.447869	1.578120
H	1.406911	-0.945707	2.196287
H	2.661899	2.585806	-1.494846
H	2.594542	-2.676891	-0.498157
H	0.918860	-2.871437	0.000068
H	1.291827	-2.255961	-1.611134
H	3.434672	4.466368	-0.096768
H	1.874206	3.898535	0.476048
H	3.345242	3.474038	1.351478
H	5.077417	1.876504	0.248226
H	5.072801	2.887614	-1.187188
H	4.724167	1.171815	-1.329503
H	-2.049160	-0.003424	-2.324968
H	-1.673873	1.283035	-1.191692
H	-2.788026	1.451048	0.802534
H	-4.385668	-3.193385	0.493114
H	-2.925602	-2.175428	-2.495954
H	-1.625266	-2.789673	-1.494546
H	-3.201415	-3.569061	-1.457706
H	-4.365166	0.586894	2.494185
H	-5.160365	-1.759341	2.334215

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	1.428006
O1	C4	1.425353
O2	C5	1.409189
O2	C13	1.411916
C3	C9	1.521471
C3	C7	1.538606
C3	C6	1.541751
C4	C8	1.539851
C4	C10	1.506461
C4	C5	1.540175
C5	H21	1.095957
C5	C6	1.543547
C6	H23	1.090100
C6	H22	1.093753
C7	H25	1.090985
C7	C8	1.539450
C7	H24	1.089962
C8	H27	1.090659
C8	H26	1.091463
C9	H28	1.096672
C9	C12	1.525300
C9	C11	1.524988
C10	H30	1.091169
C10	H31	1.089569
C10	H29	1.091770
C11	H34	1.092302
C11	H33	1.091356
C11	H32	1.091238
C12	H35	1.092125
C12	H36	1.092011
C12	H37	1.090386
C13	H39	1.097752
C13	H38	1.092915
C13	C14	1.506536
C14	C15	1.403444
C14	C16	1.390580
C15	C17	1.391976
C15	C18	1.501113
C16	H40	1.084125
C16	C19	1.388219
C17	H41	1.083908
C17	C20	1.388937
C18	H43	1.090541
C18	H42	1.092601
C18	H44	1.089618
C19	H45	1.082556
C19	C20	1.385185
C20	H46	1.082692

Solvation input


CPCM Dielectric	-0.01949913Eh
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	-852.12323423	Eh
Nuclear Repulsion	1658.75082905	Eh
Electronic Energy	-2510.87406328	Eh
One Electron Energy	-4451.96707522	Eh
Two Electron Energy	1941.09301193	Eh
Potential Energy	-1700.18121841	Eh
Kinetic Energy	848.05798417	Eh
Virial Ratio	2.00479360
Dispersion correction	-0.023732934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97492	-13.59368	-0.61876
y	5.42119	-4.98886	0.43233
z	1.23177	-0.21928	1.01248
μ [Debye]			3.21002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12323423	Eh
Final Single Point Energy	-852.14696716
CPCM Dielectric	-0.01949913	Eh
Nuclear Repulsion	1658.75082905	Eh
Dispersion correction	-0.023732934	Eh

Report data

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