cinmethylin_CONF4_octanol

Title:	cinmethylin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375194
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_CONF4_octanol
O	2.144380	0.040022	-1.027531
O	-0.010041	-1.836019	-0.385359
C	1.865814	0.947734	0.039774
C	2.285016	-1.152439	-0.258763
C	0.928083	-1.225344	0.468683
C	0.667680	0.274108	0.736211
C	3.096695	0.758153	0.941005
C	3.347930	-0.752309	0.784188
C	1.643999	2.359310	-0.484131
C	2.655810	-2.330826	-1.121423
C	0.564622	2.440025	-1.559059
C	1.325568	3.311732	0.664561
C	-1.230978	-2.217047	0.206870
C	-2.204589	-1.082559	0.405721
C	-2.674708	-0.334061	-0.684743
C	-2.629753	-0.762839	1.689970
C	-3.543239	0.725346	-0.438364
C	-2.244006	-0.626038	-2.092509
C	-3.502494	0.292176	1.920994
C	-3.955088	1.044290	0.849151
H	1.007189	-1.803523	1.398355
H	-0.273083	0.590230	0.288862
H	0.615061	0.507145	1.800104
H	2.914513	1.059388	1.972385
H	3.939510	1.345573	0.569277
H	4.348708	-0.955160	0.398988
H	3.242900	-1.309732	1.716219
H	2.590346	2.682642	-0.934547
H	3.628021	-2.170359	-1.589748
H	2.730757	-3.233867	-0.514339
H	1.928234	-2.516852	-1.910249
H	0.776998	1.793474	-2.410168
H	-0.420728	2.173702	-1.170336
H	0.490983	3.459833	-1.940148
H	0.382956	3.052738	1.152004
H	1.228447	4.334922	0.297786
H	2.105480	3.315620	1.427608
H	-1.053346	-2.716898	1.168418
H	-1.665004	-2.967674	-0.460341
H	-2.262822	-1.345141	2.527805
H	-3.908893	1.311547	-1.273690
H	-2.869146	-0.092955	-2.807721
H	-1.211681	-0.322254	-2.270288
H	-2.306413	-1.689177	-2.331008
H	-3.818557	0.525734	2.929710
H	-4.631051	1.874948	1.008565

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	1.425744
O1	C3	1.428524
O2	C13	1.409470
O2	C5	1.407973
C3	C6	1.540883
C3	C9	1.521915
C3	C7	1.537279
C4	C5	1.541350
C4	C8	1.541959
C4	C10	1.506740
C5	C6	1.545230
C5	H21	1.097651
C6	H23	1.090387
C6	H22	1.088618
C7	H25	1.092511
C7	H24	1.089806
C7	C8	1.539223
C8	H27	1.091070
C8	H26	1.091368
C9	H28	1.096809
C9	C12	1.525778
C9	C11	1.525464
C10	H29	1.090996
C10	H30	1.090711
C10	H31	1.089137
C11	H33	1.092222
C11	H34	1.091174
C11	H32	1.089733
C12	H37	1.091109
C12	H36	1.091272
C12	H35	1.092335
C13	C14	1.508152
C13	H38	1.098171
C13	H39	1.094070
C14	C16	1.390065
C14	C15	1.403700
C15	C18	1.500853
C15	C17	1.391902
C16	H40	1.084288
C16	C19	1.388562
C17	H41	1.084022
C17	C20	1.388899
C18	H42	1.089268
C18	H43	1.090681
C18	H44	1.091348
C19	H45	1.082568
C19	C20	1.385411
C20	H46	1.082743

Solvation input


CPCM Dielectric	-0.01893869Eh
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	-852.12096982	Eh
Nuclear Repulsion	1711.87493219	Eh
Electronic Energy	-2563.99590201	Eh
One Electron Energy	-4558.50948677	Eh
Two Electron Energy	1994.51358476	Eh
Potential Energy	-1700.18301675	Eh
Kinetic Energy	848.06204693	Eh
Virial Ratio	2.00478612
Dispersion correction	-0.025930038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21611	-7.24886	-0.03275
y	6.60393	-6.61340	-0.00947
z	-1.03142	2.29681	1.26539
μ [Debye]			3.21754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12096982	Eh
Final Single Point Energy	-852.14689985
CPCM Dielectric	-0.01893869	Eh
Nuclear Repulsion	1711.87493219	Eh
Dispersion correction	-0.025930038	Eh

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