dimethomorph_Z_CONF18_octanol

Title:	dimethomorph_Z_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399201
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF18_octanol
Cl	-6.583099	-0.015622	-0.397815
O	3.192735	-4.909556	-0.229814
O	1.824933	-0.824262	2.081940
O	3.238768	2.252021	-1.398838
O	2.362691	4.494115	-0.495428
N	2.057055	-2.451180	0.528676
C	1.621099	-3.126951	-0.680418
C	3.422212	-2.775672	0.903903
C	1.848053	-4.620113	-0.544376
C	3.582862	-4.283396	0.972796
C	1.357233	-1.491534	1.165674
C	-0.643308	-0.170025	0.404937
C	-0.066711	-1.329501	0.753696
C	0.116760	1.072913	0.164391
C	-2.110111	-0.118992	0.216322
C	1.325825	1.044584	-0.542838
C	-0.350029	2.289981	0.634918
C	2.064659	2.194759	-0.742109
C	-2.967734	-0.787208	1.089471
C	-2.670023	0.590617	-0.846495
C	1.586174	3.426119	-0.246743
C	0.381074	3.456935	0.434700
C	-4.341126	-0.762485	0.907036
C	-4.040178	0.619421	-1.046413
C	-4.867156	-0.059019	-0.164473
C	3.814830	1.041880	-1.845569
C	1.934434	5.756067	-0.023748
H	2.187546	-2.740650	-1.535610
H	0.568644	-2.932770	-0.877734
H	3.658545	-2.338954	1.871866
H	4.116083	-2.353841	0.167539
H	1.173874	-5.025457	0.223644
H	1.618450	-5.116664	-1.488619
H	4.630397	-4.534159	1.147751
H	2.999286	-4.673302	1.819144
H	-0.681504	-2.221487	0.820325
H	1.669010	0.105933	-0.957671
H	-1.282171	2.347387	1.182020
H	-2.564855	-1.319896	1.941719
H	-2.031504	1.120524	-1.541691
H	-0.008681	4.386924	0.826096
H	-4.989345	-1.278918	1.602363
H	-4.453307	1.165836	-1.883694
H	4.771479	1.302428	-2.293609
H	3.200049	0.547119	-2.602706
H	3.992983	0.344267	-1.021774
H	0.980387	6.057089	-0.465175
H	2.696848	6.471903	-0.323599
H	1.844906	5.777669	1.065808

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.732279
O2	C9	1.410991
O2	C10	1.410867
O3	C11	1.226189
O4	C26	1.412748
O4	C18	1.346515
O5	C21	1.343666
O5	C27	1.413651
N6	C8	1.452496
N6	C7	1.452113
N6	C11	1.347753
C7	H28	1.096104
C7	C9	1.516426
C7	H29	1.088256
C8	C10	1.517823
C8	H30	1.087901
C8	H31	1.096189
C9	H33	1.091272
C9	H32	1.099398
C10	H34	1.091247
C10	H35	1.099497
C11	C13	1.491173
C12	C13	1.341075
C12	C15	1.479760
C12	C14	1.476638
C13	H36	1.085380
C14	C17	1.385836
C14	C16	1.401004
C15	C19	1.394424
C15	C20	1.395216
C16	H37	1.082094
C16	C18	1.381480
C17	H38	1.082361
C17	C22	1.391539
C18	C21	1.410880
C19	H39	1.082772
C19	C23	1.385676
C20	H40	1.082500
C20	C24	1.384963
C21	C22	1.384767
C22	H41	1.081656
C23	H42	1.081837
C23	C25	1.385534
C24	H43	1.081797
C24	C25	1.386359
C26	H44	1.088027
C26	H46	1.094094
C26	H45	1.093618
C27	H49	1.093441
C27	H48	1.087937
C27	H47	1.093470

Solvation input


CPCM Dielectric	-0.04425074Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.43603591	Eh
Nuclear Repulsion	2565.72852175	Eh
Electronic Energy	-4195.16455766	Eh
One Electron Energy	-7328.83668490	Eh
Two Electron Energy	3133.67212724	Eh
Potential Energy	-3253.11990870	Eh
Kinetic Energy	1623.68387278	Eh
Virial Ratio	2.00354266
Dispersion correction	-0.024982864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.53149	-31.49569	0.03580
y	-4.58321	3.89130	-0.69190
z	-1.73715	0.65457	-1.08257
μ [Debye]			3.26696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43603591	Eh
Final Single Point Energy	-1629.46101878
CPCM Dielectric	-0.04425074	Eh
Nuclear Repulsion	2565.72852175	Eh
Dispersion correction	-0.024982864	Eh

Report data

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