mandipropamid_CONF399_octanol

Title:	mandipropamid_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398806
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_CONF399_octanol
Cl	2.027996	-2.896484	2.771065
O	-3.143720	-0.725209	-0.885612
O	2.578354	0.564128	1.318991
O	-2.750773	1.652753	1.683974
O	3.106665	-0.086688	-1.106720
N	-2.634696	1.808147	-0.568057
C	-1.012206	3.648990	-0.056320
C	-2.365797	3.228707	-0.642379
C	0.102124	2.694991	-0.386140
C	-2.925010	-0.379173	0.455594
C	-2.765348	1.137743	0.573301
C	-1.688588	-1.037356	1.029132
C	0.822031	2.088802	0.645006
C	0.417229	2.367109	-1.693711
C	1.837222	1.182753	0.381049
C	2.130227	0.842917	-0.950952
C	1.420880	1.443723	-1.976447
C	-0.601385	-1.335824	0.214759
C	-1.612502	-1.319619	2.387389
C	0.540298	-1.918361	0.742854
C	-0.472277	-1.890146	2.932287
C	0.595646	-2.187007	2.100487
C	-3.597943	-2.050024	-1.069302
C	3.418303	-0.533396	-2.406844
C	2.297891	0.832960	2.676812
C	-3.673554	-2.311994	-2.498293
C	4.162970	0.459192	-3.178091
C	-3.734617	-2.540497	-3.675339
C	4.791639	1.260686	-3.814174
H	-1.091175	3.751826	1.025897
H	-0.790197	4.648293	-0.441087
H	-3.162463	3.790114	-0.150174
H	-2.410130	3.487645	-1.698702
H	-3.793773	-0.645940	1.074224
H	-2.620556	1.285697	-1.429155
H	0.569151	2.337747	1.667863
H	-0.117545	2.822404	-2.518836
H	1.628640	1.211914	-3.012532
H	-0.632044	-1.122730	-0.846367
H	-2.451744	-1.101114	3.035964
H	1.377545	-2.151693	0.099390
H	-0.423702	-2.102144	3.991915
H	-2.921866	-2.778879	-0.606719
H	-4.584083	-2.192052	-0.609811
H	4.031755	-1.426036	-2.275215
H	2.521287	-0.842365	-2.955061
H	1.272583	0.566666	2.947811
H	2.982765	0.223063	3.261589
H	2.467453	1.883924	2.928579
H	-3.784725	-2.734950	-4.723405
H	5.340282	1.991951	-4.364890

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	1.733395
O2	C10	1.402287
O2	C23	1.412514
O3	C25	1.412306
O3	C15	1.345997
O4	C11	1.224354
O5	C24	1.409606
O5	C16	1.357152
N6	H35	1.007295
N6	C8	1.447695
N6	C11	1.330116
C7	H30	1.089956
C7	H31	1.093590
C7	C8	1.533725
C7	C9	1.503538
C8	H33	1.088500
C8	H32	1.091843
C9	C13	1.396063
C9	C14	1.384391
C10	C11	1.529830
C10	H34	1.099371
C10	C12	1.513569
C12	C19	1.389361
C12	C18	1.390790
C13	C15	1.386078
C13	H36	1.082663
C14	H37	1.083563
C14	C17	1.392802
C15	C16	1.405549
C16	C17	1.384117
C17	H38	1.081837
C18	H39	1.082745
C18	C20	1.386244
C19	C21	1.386553
C19	H40	1.082922
C20	C22	1.385064
C20	H41	1.081421
C21	H42	1.081718
C21	C22	1.385813
C23	H43	1.096491
C23	C26	1.454772
C23	H44	1.097167
C24	C27	1.461021
C24	H45	1.091080
C24	H46	1.095738
C25	H49	1.093921
C25	H48	1.087654
C25	H47	1.093439
C26	C28	1.200575
C27	C29	1.200924
C28	H50	1.067129
C29	H51	1.067261

Solvation input


CPCM Dielectric	-0.04689806Eh
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	-1705.52656758	Eh
Nuclear Repulsion	2986.71140483	Eh
Electronic Energy	-4692.23797241	Eh
One Electron Energy	-8272.86574829	Eh
Two Electron Energy	3580.62777588	Eh
Potential Energy	-3404.96699642	Eh
Kinetic Energy	1699.44042884	Eh
Virial Ratio	2.00358126
Dispersion correction	-0.032995245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.01969	7.88266	-1.13703
y	14.13032	-14.34367	-0.21335
z	-9.06397	7.35580	-1.70817
μ [Debye]			5.24387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52656758	Eh
Final Single Point Energy	-1705.55956282
CPCM Dielectric	-0.04689806	Eh
Nuclear Repulsion	2986.71140483	Eh
Dispersion correction	-0.032995245	Eh

Report data

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