mandipropamid_CONF148_octanol

Title:	mandipropamid_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398847
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_CONF148_octanol
Cl	2.801767	-2.371319	2.386031
O	-2.532960	-1.517971	-1.487408
O	2.593401	1.031139	1.746704
O	-3.253625	0.622436	1.256718
O	3.550493	0.903716	-0.630945
N	-2.581329	1.114648	-0.844837
C	-1.582157	3.149298	0.190347
C	-2.659296	2.553162	-0.719412
C	-0.209509	2.589908	-0.069940
C	-2.545563	-1.203013	-0.118402
C	-2.847992	0.276495	0.154080
C	-1.192608	-1.508310	0.482593
C	0.543565	2.075393	0.987678
C	0.326830	2.543584	-1.345763
C	1.802592	1.532504	0.780848
C	2.322559	1.472327	-0.523727
C	1.581153	1.983609	-1.573828
C	-0.031805	-1.503082	-0.284017
C	-1.097010	-1.761930	1.846969
C	1.200183	-1.768061	0.296646
C	0.127853	-2.020941	2.440381
C	1.269284	-2.027883	1.654835
C	-3.752789	-2.007978	-1.997471
C	4.078286	0.667661	-1.916960
C	2.152355	1.111733	3.084986
C	-4.835883	-1.026589	-1.980322
C	3.354770	-0.377517	-2.637934
C	-5.731526	-0.226445	-1.954488
C	2.756330	-1.242182	-3.218722
H	-1.848189	2.982188	1.234567
H	-1.591124	4.233594	0.044938
H	-3.645864	2.844606	-0.353451
H	-2.570041	2.957911	-1.726224
H	-3.307402	-1.786219	0.413869
H	-2.228943	0.732329	-1.707476
H	0.121236	2.103473	1.984358
H	-0.225429	2.937631	-2.190383
H	1.956504	1.959180	-2.588219
H	-0.064137	-1.295767	-1.345760
H	-1.988236	-1.770865	2.461755
H	2.094565	-1.769519	-0.311636
H	0.185512	-2.224094	3.501284
H	-3.556060	-2.317019	-3.025669
H	-4.072523	-2.901014	-1.447614
H	4.117348	1.582889	-2.517465
H	5.110371	0.351226	-1.759338
H	1.987845	2.146998	3.397769
H	1.234348	0.542766	3.254850
H	2.943395	0.687144	3.698861
H	-6.527277	0.484719	-1.936549
H	2.221422	-2.009176	-3.732892

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	1.732368
O2	C23	1.410055
O2	C10	1.404826
O3	C15	1.345222
O3	C25	1.411388
O4	C11	1.224755
O5	C16	1.357437
O5	C24	1.410008
N6	C11	1.330956
N6	C8	1.446075
N6	H35	1.007219
C7	H31	1.094039
C7	C9	1.504935
C7	H30	1.090456
C7	C8	1.530774
C8	H32	1.091872
C8	H33	1.088788
C9	C14	1.384749
C9	C13	1.396568
C10	C11	1.534488
C10	H34	1.097197
C10	C12	1.511585
C12	C18	1.391108
C12	C19	1.391037
C13	C15	1.386599
C13	H36	1.082830
C14	C17	1.392448
C14	H37	1.083349
C15	C16	1.405668
C16	C17	1.383403
C17	H38	1.081885
C18	C20	1.387508
C18	H39	1.082277
C19	H40	1.082740
C19	C21	1.385465
C20	C22	1.384543
C20	H41	1.081632
C21	H42	1.081717
C21	C22	1.385639
C23	H43	1.091513
C23	C26	1.461681
C23	H44	1.096397
C24	C27	1.461395
C24	H46	1.090952
C24	H45	1.095342
C25	H49	1.087595
C25	H47	1.093924
C25	H48	1.093304
C26	C28	1.201280
C27	C29	1.201287
C28	H50	1.067378
C29	H51	1.067135

Solvation input


CPCM Dielectric	-0.04719774Eh
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	-1705.52579215	Eh
Nuclear Repulsion	3032.41313555	Eh
Electronic Energy	-4737.93892770	Eh
One Electron Energy	-8365.03140470	Eh
Two Electron Energy	3627.09247700	Eh
Potential Energy	-3404.96651326	Eh
Kinetic Energy	1699.44072110	Eh
Virial Ratio	2.00358063
Dispersion correction	-0.034830111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80010	11.98088	-0.81923
y	13.11705	-12.81908	0.29797
z	-7.79682	5.81582	-1.98099
μ [Debye]			5.50125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52579215	Eh
Final Single Point Energy	-1705.56062226
CPCM Dielectric	-0.04719774	Eh
Nuclear Repulsion	3032.41313555	Eh
Dispersion correction	-0.034830111	Eh

Report data

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