mandipropamid_CONF276_octanol

Title:	mandipropamid_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398820
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_CONF276_octanol
Cl	2.536835	-3.518487	0.259435
O	-3.339211	-0.769451	-1.176914
O	2.288781	3.316232	-1.777035
O	-3.039264	0.165673	2.212490
O	3.473401	1.106559	-1.262426
N	-2.527832	1.351717	0.357636
C	-0.996802	2.643863	1.846517
C	-2.290368	2.611739	1.028475
C	0.208570	2.213324	1.059843
C	-2.943026	-1.034881	0.141487
C	-2.852180	0.232078	1.005281
C	-1.578068	-1.681435	0.129682
C	0.679912	3.005629	0.007112
C	0.859325	1.025576	1.336234
C	1.771368	2.615837	-0.749176
C	2.424353	1.401845	-0.455244
C	1.966279	0.622361	0.588555
C	-0.738703	-1.608027	-0.975845
C	-1.129089	-2.332531	1.274956
C	0.524142	-2.181948	-0.943889
C	0.133854	-2.899257	1.324211
C	0.950650	-2.819390	0.207764
C	-4.708709	-0.465004	-1.332038
C	4.185176	-0.090882	-1.047940
C	1.708458	4.562986	-2.097569
C	-5.562019	-1.636863	-1.143494
C	5.037811	-0.042971	0.137328
C	-6.257752	-2.603450	-0.987134
C	5.758773	0.008932	1.096538
H	-1.103290	2.010664	2.727721
H	-0.870671	3.666540	2.212748
H	-3.136020	2.849070	1.676570
H	-2.262254	3.379192	0.255819
H	-3.649877	-1.708383	0.643470
H	-2.334689	1.297504	-0.630031
H	0.176582	3.940704	-0.207749
H	0.518361	0.395262	2.148290
H	2.452117	-0.307512	0.850443
H	-1.051785	-1.107472	-1.881562
H	-1.769148	-2.405855	2.145236
H	1.165761	-2.122583	-1.812788
H	0.469164	-3.400048	2.222376
H	-5.033367	0.332944	-0.653922
H	-4.828568	-0.084192	-2.347894
H	3.518028	-0.957512	-0.993013
H	4.807288	-0.227903	-1.933732
H	0.665769	4.463727	-2.412275
H	1.761005	5.268033	-1.263118
H	2.283865	4.966750	-2.928229
H	-6.879983	-3.459384	-0.850747
H	6.394712	0.063253	1.952055

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	1.734183
O2	C23	1.411480
O2	C10	1.401997
O3	C15	1.347132
O3	C25	1.412060
O4	C11	1.223423
O5	C16	1.356185
O5	C24	1.409430
N6	C8	1.447090
N6	H35	1.007834
N6	C11	1.333506
C7	C8	1.530862
C7	H30	1.090322
C7	H31	1.093573
C7	C9	1.502379
C8	H32	1.091550
C8	H33	1.089391
C9	C14	1.382252
C9	C13	1.399340
C10	C12	1.510391
C10	H34	1.097830
C10	C11	1.536092
C12	C19	1.391819
C12	C18	1.390004
C13	H36	1.083454
C13	C15	1.383902
C14	H37	1.083045
C14	C17	1.395333
C15	C16	1.409455
C16	C17	1.380921
C17	H38	1.081336
C18	H39	1.081156
C18	C20	1.387510
C19	H40	1.082792
C19	C21	1.385146
C20	C22	1.383671
C20	H41	1.081751
C21	C22	1.385636
C21	H42	1.081631
C23	H44	1.091489
C23	H43	1.096342
C23	C26	1.461828
C24	C27	1.460870
C24	H46	1.091066
C24	H45	1.095058
C25	H49	1.088170
C25	H48	1.093691
C25	H47	1.093660
C26	C28	1.201159
C27	C29	1.201068
C28	H50	1.066956
C29	H51	1.067370

Solvation input


CPCM Dielectric	-0.04746800Eh
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	-1705.52701735	Eh
Nuclear Repulsion	2922.11058543	Eh
Electronic Energy	-4627.63760278	Eh
One Electron Energy	-8143.10247196	Eh
Two Electron Energy	3515.46486918	Eh
Potential Energy	-3404.95569674	Eh
Kinetic Energy	1699.42867939	Eh
Virial Ratio	2.00358846
Dispersion correction	-0.031274710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.67598	10.53429	-1.14169
y	21.02665	-19.68241	1.34423
z	-1.31862	-0.01700	-1.33562
μ [Debye]			5.62324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52701735	Eh
Final Single Point Energy	-1705.55829206
CPCM Dielectric	-0.047468	Eh
Nuclear Repulsion	2922.11058543	Eh
Dispersion correction	-0.031274710	Eh

Report data

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