dimethomorph_Z_CONF3_octanol

Title:	dimethomorph_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399198
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_CONF3_octanol
Cl	-6.314299	0.604083	-1.549045
O	4.216977	-1.897014	-0.524970
O	0.668764	-2.958612	2.630261
O	1.511805	2.944905	-1.585235
O	3.002742	3.281636	0.476778
N	1.781413	-2.622744	0.693770
C	1.843715	-2.331558	-0.726738
C	3.047196	-3.094090	1.230861
C	2.995789	-1.385630	-1.014656
C	4.151982	-2.119295	0.866260
C	0.682572	-2.565791	1.466523
C	-0.859800	-0.798547	0.506961
C	-0.591217	-2.055286	0.885967
C	0.141790	0.286081	0.566608
C	-2.203148	-0.453449	-0.010002
C	0.315769	1.115945	-0.550339
C	0.927486	0.499161	1.686203
C	1.274703	2.109856	-0.556643
C	-2.796149	0.767439	0.313738
C	-2.907879	-1.333015	-0.831657
C	2.091221	2.299765	0.579011
C	1.898503	1.498615	1.691529
C	-4.060144	1.095353	-0.147567
C	-4.171056	-1.017845	-1.305051
C	-4.738964	0.197208	-0.956362
C	0.660328	2.874825	-2.710171
C	3.877445	3.497768	1.565407
H	0.911534	-1.897867	-1.078286
H	1.994179	-3.268961	-1.274024
H	3.268907	-4.086163	0.823049
H	2.983900	-3.186115	2.312459
H	3.103513	-1.257080	-2.092964
H	2.787426	-0.400425	-0.576934
H	3.995886	-1.172365	1.402399
H	5.115849	-2.524377	1.178696
H	-1.392005	-2.788025	0.898973
H	-0.304311	0.955397	-1.422657
H	0.786304	-0.094999	2.579605
H	-2.274604	1.472690	0.948267
H	-2.460012	-2.273114	-1.127875
H	2.491421	1.640976	2.585006
H	-4.507942	2.042142	0.122998
H	-4.697594	-1.710086	-1.948245
H	0.983574	3.659640	-3.390828
H	-0.385457	3.052050	-2.443252
H	0.736823	1.913518	-3.226007
H	4.539808	4.309326	1.271820
H	4.483163	2.614026	1.784352
H	3.341706	3.795552	2.470938

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	1.731618
O2	C9	1.411597
O2	C10	1.410374
O3	C11	1.228326
O4	C18	1.345929
O4	C26	1.412588
O5	C21	1.343649
O5	C27	1.413128
N6	C7	1.451383
N6	C8	1.453561
N6	C11	1.344560
C7	C9	1.518207
C7	H29	1.095849
C7	H28	1.086570
C8	H30	1.095297
C8	H31	1.087350
C8	C10	1.517798
C9	H33	1.098018
C9	H32	1.091273
C10	H34	1.099312
C10	H35	1.091214
C11	C13	1.490033
C12	C13	1.339842
C12	C15	1.480178
C12	C14	1.477551
C13	H36	1.085512
C14	C17	1.384274
C14	C16	1.402324
C15	C20	1.394776
C15	C19	1.395358
C16	H37	1.082226
C16	C18	1.381106
C17	C22	1.393489
C17	H38	1.082186
C18	C21	1.411551
C19	H39	1.082597
C19	C23	1.384924
C20	H40	1.082643
C20	C24	1.385298
C21	C22	1.384441
C22	H41	1.081721
C23	C25	1.386222
C23	H42	1.081729
C24	C25	1.385806
C24	H43	1.081729
C26	H46	1.093640
C26	H45	1.093764
C26	H44	1.087987
C27	H47	1.087908
C27	H49	1.093471
C27	H48	1.093541

Solvation input


CPCM Dielectric	-0.03877942Eh
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	-1629.43584451	Eh
Nuclear Repulsion	2654.05464841	Eh
Electronic Energy	-4283.49049291	Eh
One Electron Energy	-7504.61597312	Eh
Two Electron Energy	3221.12548021	Eh
Potential Energy	-3253.13087486	Eh
Kinetic Energy	1623.69503035	Eh
Virial Ratio	2.00353565
Dispersion correction	-0.028187841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.74047	-31.95251	0.78797
y	0.11853	0.55136	0.66989
z	1.84930	-3.13112	-1.28182
μ [Debye]			4.18641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43584451	Eh
Final Single Point Energy	-1629.46403235
CPCM Dielectric	-0.03877942	Eh
Nuclear Repulsion	2654.05464841	Eh
Dispersion correction	-0.028187841	Eh

Report data

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