mandipropamid_CONF33_octanol

Title:	mandipropamid_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398812
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_CONF33_octanol
Cl	2.635553	-3.108266	0.660119
O	-3.359323	-0.902072	-1.101441
O	1.815391	0.972099	2.006115
O	-2.675307	1.166915	1.700905
O	3.353042	0.173896	0.127735
N	-2.682984	1.660218	-0.515391
C	-1.095347	3.433982	-1.154689
C	-2.378124	3.069327	-0.410445
C	0.086117	2.555142	-0.837935
C	-2.844151	-0.663634	0.182359
C	-2.741163	0.828026	0.526413
C	-1.456989	-1.255061	0.279423
C	0.390878	2.200069	0.480555
C	0.901916	2.084338	-1.850419
C	1.474920	1.390466	0.771766
C	2.313140	0.944018	-0.268479
C	2.016991	1.294144	-1.571128
C	-0.656978	-1.430380	-0.844339
C	-0.953863	-1.613199	1.526207
C	0.607787	-1.989969	-0.730381
C	0.313494	-2.158902	1.655386
C	1.079648	-2.357877	0.518327
C	-4.765656	-0.815796	-1.200111
C	4.255291	-0.307689	-0.840576
C	1.002331	1.362906	3.092602
C	-5.440114	-1.926395	-0.529552
C	5.117050	0.742944	-1.378974
C	-5.987832	-2.835746	0.032924
C	5.838617	1.599167	-1.813416
H	-0.868187	4.478550	-0.920450
H	-1.279681	3.401772	-2.231296
H	-2.303587	3.323881	0.644517
H	-3.204172	3.657660	-0.815657
H	-3.474133	-1.122292	0.955135
H	-2.722873	1.260468	-1.441647
H	-0.237409	2.561874	1.283788
H	0.685440	2.334307	-2.881989
H	2.632056	0.960306	-2.396226
H	-1.007687	-1.151096	-1.828662
H	-1.560375	-1.484221	2.413840
H	1.210831	-2.143040	-1.615356
H	0.685366	-2.441234	2.631081
H	-5.149909	0.130779	-0.802213
H	-5.003331	-0.830631	-2.265262
H	4.869738	-1.051081	-0.331529
H	3.740963	-0.825700	-1.657293
H	1.006165	2.447115	3.237481
H	-0.031850	1.026643	2.978838
H	1.425108	0.893472	3.978633
H	-6.480050	-3.649113	0.518334
H	6.474156	2.369171	-2.190784

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	1.733213
O2	C10	1.403708
O2	C23	1.412428
O3	C15	1.347059
O3	C25	1.412179
O4	C11	1.224179
O5	C16	1.353318
O5	C24	1.408405
N6	C8	1.445525
N6	C11	1.334647
N6	H35	1.009624
C7	H31	1.092748
C7	H30	1.094345
C7	C8	1.527216
C7	C9	1.506171
C8	H32	1.087795
C8	H33	1.092102
C9	C13	1.399061
C9	C14	1.382862
C10	C11	1.534285
C10	H34	1.097464
C10	C12	1.511101
C12	C19	1.391355
C12	C18	1.390538
C13	C15	1.383983
C13	H36	1.082049
C14	H37	1.083274
C14	C17	1.394920
C15	C16	1.408559
C16	C17	1.381009
C17	H38	1.081915
C18	H39	1.081614
C18	C20	1.387716
C19	H40	1.082767
C19	C21	1.385883
C20	H41	1.081792
C20	C22	1.384659
C21	C22	1.385455
C21	H42	1.081657
C23	H44	1.091447
C23	C26	1.462181
C23	H43	1.096347
C24	C27	1.461619
C24	H45	1.090553
C24	H46	1.095397
C25	H48	1.093410
C25	H47	1.093853
C25	H49	1.088191
C26	C28	1.201372
C27	C29	1.201048
C28	H50	1.067458
C29	H51	1.067344

Solvation input


CPCM Dielectric	-0.04775930Eh
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	-1705.52728001	Eh
Nuclear Repulsion	3016.01942758	Eh
Electronic Energy	-4721.54670759	Eh
One Electron Energy	-8331.97029932	Eh
Two Electron Energy	3610.42359173	Eh
Potential Energy	-3404.94903496	Eh
Kinetic Energy	1699.42175494	Eh
Virial Ratio	2.00359271
Dispersion correction	-0.034385730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32607	11.79183	-1.53424
y	17.48737	-16.66890	0.81847
z	-3.63850	1.77765	-1.86085
μ [Debye]			6.47362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52728001	Eh
Final Single Point Energy	-1705.56166574
CPCM Dielectric	-0.0477593	Eh
Nuclear Repulsion	3016.01942758	Eh
Dispersion correction	-0.034385730	Eh

Report data

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