mandipropamid_CONF279_octanol

Title:	mandipropamid_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398818
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_CONF279_octanol
Cl	2.200646	-2.687079	2.558604
O	-2.878294	-1.085783	-1.395778
O	2.710215	0.644860	1.571541
O	-3.242545	1.290095	1.221358
O	3.478379	0.112769	-0.815060
N	-2.499713	1.546019	-0.900807
C	-1.070944	3.385431	-0.010998
C	-2.286653	2.976514	-0.846521
C	0.151364	2.547918	-0.276243
C	-2.848455	-0.701867	-0.046461
C	-2.895129	0.821055	0.146083
C	-1.571299	-1.207801	0.581519
C	0.854798	1.993938	0.795739
C	0.595375	2.286782	-1.561649
C	1.977475	1.206917	0.593620
C	2.401540	0.932136	-0.718521
C	1.709678	1.480249	-1.783403
C	-0.436358	-1.472814	-0.176994
C	-1.515215	-1.381237	1.960570
C	0.728031	-1.926190	0.426757
C	-0.356181	-1.824305	2.576668
C	0.757053	-2.102747	1.799408
C	-4.153658	-1.039164	-1.999640
C	3.888535	-0.325992	-2.090194
C	2.363951	0.917033	2.912541
C	-5.023134	-2.121262	-1.542891
C	4.593678	0.706120	-2.846655
C	-5.747259	-3.007380	-1.177700
C	5.182832	1.548917	-3.467174
H	-1.319849	3.331016	1.049568
H	-0.867344	4.439820	-0.220100
H	-3.178312	3.469050	-0.455950
H	-2.171744	3.313825	-1.875378
H	-3.700667	-1.118029	0.506429
H	-2.146913	1.054377	-1.707144
H	0.501553	2.187122	1.800970
H	0.080656	2.703801	-2.418932
H	2.017792	1.296229	-2.804058
H	-0.438118	-1.337687	-1.250065
H	-2.387887	-1.181284	2.569304
H	1.601082	-2.139098	-0.175126
H	-0.330317	-1.960236	3.649439
H	-4.654463	-0.078116	-1.834551
H	-3.991517	-1.129118	-3.075341
H	4.561864	-1.166183	-1.913150
H	3.046052	-0.710895	-2.675590
H	2.419387	1.986114	3.137954
H	1.363663	0.555335	3.165762
H	3.089648	0.395655	3.532454
H	-6.376360	-3.806361	-0.854169
H	5.711998	2.289168	-4.024698

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	1.732565
O2	C23	1.411870
O2	C10	1.403189
O3	C25	1.411474
O3	C15	1.345045
O4	C11	1.223484
O5	C24	1.409506
O5	C16	1.356563
N6	C8	1.447293
N6	H35	1.008146
N6	C11	1.333381
C7	H31	1.094035
C7	H30	1.090741
C7	C8	1.530771
C7	C9	1.505264
C8	H33	1.088820
C8	H32	1.090960
C9	C13	1.396731
C9	C14	1.384777
C10	C11	1.535755
C10	C12	1.510449
C10	H34	1.097790
C12	C18	1.390563
C12	C19	1.391045
C13	C15	1.385878
C13	H36	1.082863
C14	H37	1.083409
C14	C17	1.393320
C15	C16	1.406076
C16	C17	1.383139
C17	H38	1.081912
C18	H39	1.081547
C18	C20	1.387756
C19	C21	1.385368
C19	H40	1.082633
C20	C22	1.384263
C20	H41	1.081578
C21	H42	1.081658
C21	C22	1.385984
C23	H43	1.096209
C23	H44	1.091565
C23	C26	1.461350
C24	C27	1.461066
C24	H45	1.091163
C24	H46	1.095726
C25	H47	1.093992
C25	H49	1.087549
C25	H48	1.093399
C26	C28	1.201219
C27	C29	1.201022
C28	H50	1.067151
C29	H51	1.067156

Solvation input


CPCM Dielectric	-0.04843777Eh
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	-1705.52643761	Eh
Nuclear Repulsion	2980.24332435	Eh
Electronic Energy	-4685.76976196	Eh
One Electron Energy	-8259.81489787	Eh
Two Electron Energy	3574.04513592	Eh
Potential Energy	-3404.95870653	Eh
Kinetic Energy	1699.43226892	Eh
Virial Ratio	2.00358600
Dispersion correction	-0.033061290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90144	9.07265	-0.82879
y	15.32239	-14.78545	0.53694
z	-8.95798	6.92522	-2.03277
μ [Debye]			5.74431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52643761	Eh
Final Single Point Energy	-1705.5594989
CPCM Dielectric	-0.04843777	Eh
Nuclear Repulsion	2980.24332435	Eh
Dispersion correction	-0.033061290	Eh

Report data

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