mandipropamid_CONF13_octanol

Title:	mandipropamid_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398852
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF13_octanol
Cl	2.172490	-3.161244	0.849256
O	-3.657774	-0.326668	-0.864147
O	1.916999	0.910758	1.916685
O	-2.539435	1.541262	1.900473
O	3.264518	0.000367	-0.053251
N	-2.704764	2.073965	-0.299419
C	-0.958666	3.638959	-1.062470
C	-2.212091	3.430541	-0.216939
C	0.158071	2.658766	-0.810381
C	-3.065819	-0.226038	0.405671
C	-2.760536	1.235016	0.735473
C	-1.756287	-0.980674	0.501622
C	0.511433	2.268060	0.485721
C	0.877041	2.137175	-1.871033
C	1.542896	1.371770	0.707954
C	2.278079	0.867645	-0.381740
C	1.939065	1.257958	-1.662395
C	-0.930264	-1.121468	-0.608004
C	-1.337852	-1.491754	1.724097
C	0.280501	-1.789249	-0.506950
C	-0.123254	-2.150223	1.843236
C	0.674292	-2.299000	0.720240
C	-4.596955	-1.367294	-1.006748
C	4.025672	-0.586790	-1.082774
C	1.170849	1.308487	3.047934
C	-3.996972	-2.700893	-1.025829
C	4.976921	0.350126	-1.677519
C	-3.512560	-3.800067	-1.045330
C	5.775631	1.110616	-2.153989
H	-0.612889	4.662046	-0.884304
H	-1.228655	3.596357	-2.120731
H	-2.023390	3.664344	0.828350
H	-2.985273	4.123508	-0.555425
H	-3.750427	-0.584696	1.184763
H	-2.916352	1.713167	-1.217830
H	-0.034851	2.669105	1.329111
H	0.623857	2.416568	-2.886575
H	2.477865	0.886569	-2.523857
H	-1.224749	-0.726055	-1.571395
H	-1.968517	-1.390640	2.598761
H	0.906145	-1.910542	-1.381080
H	0.186252	-2.551339	2.799026
H	-5.350929	-1.323925	-0.211489
H	-5.117040	-1.190383	-1.950189
H	4.572955	-1.408162	-0.618492
H	3.390340	-1.026065	-1.859533
H	0.114294	1.042034	2.960369
H	1.594686	0.777589	3.898120
H	1.249383	2.383346	3.234893
H	-3.072312	-4.772157	-1.057570
H	6.475698	1.793902	-2.580865

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	C22	1.733409
O2	C10	1.404626
O2	C23	1.409006
O3	C15	1.346668
O3	C25	1.412322
O4	C11	1.224703
O5	C16	1.353934
O5	C24	1.408555
N6	C11	1.333397
N6	C8	1.445624
N6	H35	1.009170
C7	H31	1.092989
C7	H30	1.094537
C7	C8	1.526249
C7	C9	1.507126
C8	H32	1.087613
C8	H33	1.092056
C9	C13	1.399070
C9	C14	1.383459
C10	H34	1.097410
C10	C11	1.528609
C10	C12	1.514449
C12	C18	1.390470
C12	C19	1.389509
C13	H36	1.081929
C13	C15	1.384427
C14	C17	1.394434
C14	H37	1.083277
C15	C16	1.407860
C16	C17	1.381069
C17	H38	1.081828
C18	H39	1.082218
C18	C20	1.386397
C19	C21	1.386731
C19	H40	1.083051
C20	H41	1.081779
C20	C22	1.385970
C21	C22	1.385400
C21	H42	1.081768
C23	H44	1.091727
C23	C26	1.462474
C23	H43	1.096720
C24	C27	1.461646
C24	H45	1.090747
C24	H46	1.095429
C25	H49	1.093820
C25	H47	1.093148
C25	H48	1.088259
C26	C28	1.201340
C27	C29	1.201377
C28	H50	1.067205
C29	H51	1.067332

Solvation input


CPCM Dielectric	-0.04776954Eh
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	-1705.52595444	Eh
Nuclear Repulsion	3036.49457975	Eh
Electronic Energy	-4742.02053419	Eh
One Electron Energy	-8373.35676773	Eh
Two Electron Energy	3631.33623354	Eh
Potential Energy	-3404.95726119	Eh
Kinetic Energy	1699.43130675	Eh
Virial Ratio	2.00358629
Dispersion correction	-0.034952160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17847	9.49996	-1.67851
y	16.26937	-15.92090	0.34847
z	-4.01197	2.21535	-1.79662
μ [Debye]			6.31199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52595444	Eh
Final Single Point Energy	-1705.5609066
CPCM Dielectric	-0.04776954	Eh
Nuclear Repulsion	3036.49457975	Eh
Dispersion correction	-0.034952160	Eh

Report data

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