dimethomorph_E_CONF16_octanol

Title:	dimethomorph_E_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399221
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_E_CONF16_octanol
Cl	-2.617139	-4.805941	-2.309814
O	-4.006316	4.428986	0.832647
O	-2.471522	-0.117828	1.651942
O	4.560806	1.127493	1.868900
O	5.727669	0.253054	-0.245255
N	-2.752070	1.917222	0.710926
C	-2.309281	3.005117	-0.141065
C	-4.150387	2.020060	1.086392
C	-2.635496	4.334565	0.515108
C	-4.412239	3.386398	1.693667
C	-2.007370	0.845526	1.051629
C	0.126477	-0.063449	0.113152
C	-0.556179	0.914307	0.725607
C	1.596629	-0.004974	-0.006156
C	-0.553771	-1.228661	-0.495620
C	2.370446	0.544338	1.026412
C	2.240311	-0.479930	-1.138458
C	3.745153	0.626122	0.922356
C	-0.129980	-2.522827	-0.197502
C	-1.615912	-1.062557	-1.380486
C	4.388265	0.145442	-0.238427
C	3.624743	-0.398287	-1.257062
C	-0.764958	-3.625189	-0.743388
C	-2.256900	-2.155749	-1.942275
C	-1.826832	-3.430836	-1.613578
C	3.979935	1.618675	3.058916
C	6.434991	-0.242995	-1.363671
H	-2.816029	2.933491	-1.109767
H	-1.240279	2.942659	-0.333661
H	-4.403141	1.244034	1.804901
H	-4.779679	1.874068	0.201735
H	-2.016999	4.459854	1.414999
H	-2.401861	5.152408	-0.168141
H	-5.481397	3.510793	1.872483
H	-3.898031	3.461397	2.661772
H	-0.023320	1.790596	1.080229
H	1.874180	0.880408	1.927233
H	1.673029	-0.906207	-1.955598
H	0.698899	-2.678122	0.481227
H	-1.943390	-0.066606	-1.652726
H	4.091507	-0.769651	-2.159483
H	-0.433887	-4.623466	-0.491012
H	-3.076664	-2.009030	-2.632482
H	3.293555	2.448878	2.869284
H	4.799993	1.980475	3.675723
H	3.448372	0.837671	3.609736
H	6.271191	-1.314183	-1.510174
H	7.490551	-0.077922	-1.158141
H	6.172210	0.286294	-2.283714

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	1.732121
O2	C10	1.411779
O2	C9	1.410281
O3	C11	1.226321
O4	C26	1.412377
O4	C18	1.346331
O5	C21	1.343737
O5	C27	1.413232
N6	C7	1.451022
N6	C8	1.451496
N6	C11	1.348773
C7	H29	1.088007
C7	C9	1.518029
C7	H28	1.095585
C8	C10	1.517969
C8	H31	1.095418
C8	H30	1.087362
C9	H33	1.091000
C9	H32	1.099109
C10	H34	1.091122
C10	H35	1.098755
C11	C13	1.488951
C12	C15	1.480223
C12	C14	1.476144
C12	C13	1.340570
C13	H36	1.085163
C14	C17	1.386368
C14	C16	1.402403
C15	C19	1.394037
C15	C20	1.392380
C16	C18	1.381063
C16	H37	1.081990
C17	C22	1.391900
C17	H38	1.082238
C18	C21	1.411405
C19	H39	1.082511
C19	C23	1.384338
C20	H40	1.083178
C20	C24	1.386197
C21	C22	1.384278
C22	H41	1.081732
C23	C25	1.386571
C23	H42	1.081600
C24	H43	1.081631
C24	C25	1.385225
C26	H46	1.093585
C26	H45	1.088047
C26	H44	1.093762
C27	H47	1.093498
C27	H48	1.087979
C27	H49	1.093471

Solvation input


CPCM Dielectric	-0.04343373Eh
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	-1629.43651806	Eh
Nuclear Repulsion	2539.42238527	Eh
Electronic Energy	-4168.85890333	Eh
One Electron Energy	-7276.37089562	Eh
Two Electron Energy	3107.51199228	Eh
Potential Energy	-3253.13289170	Eh
Kinetic Energy	1623.69637364	Eh
Virial Ratio	2.00353523
Dispersion correction	-0.024025675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37657	-9.08757	1.28899
y	26.79312	-24.98697	1.80615
z	9.12455	-9.76315	-0.63860
μ [Debye]			5.86901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43651806	Eh
Final Single Point Energy	-1629.46054374
CPCM Dielectric	-0.04343373	Eh
Nuclear Repulsion	2539.42238527	Eh
Dispersion correction	-0.024025675	Eh

Report data

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