mandipropamid_CONF238_octanol

Title:	mandipropamid_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398827
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_CONF238_octanol
Cl	1.834196	-3.052936	2.802498
O	-2.770249	-0.708738	-1.458742
O	2.611521	0.531542	1.398373
O	-2.889892	1.421722	1.349120
O	3.324930	0.110055	-1.030037
N	-2.482537	1.807217	-0.839468
C	-0.989395	3.613928	0.038669
C	-2.261797	3.234174	-0.728293
C	0.184102	2.731885	-0.288650
C	-2.787019	-0.485263	-0.072707
C	-2.725814	1.018641	0.204773
C	-1.628324	-1.150811	0.637069
C	0.856166	2.062642	0.735512
C	0.596644	2.525667	-1.594418
C	1.916623	1.211035	0.467113
C	2.308966	0.994686	-0.864984
C	1.647907	1.659231	-1.883231
C	-0.408012	-1.330803	-0.004989
C	-1.762284	-1.559408	1.958436
C	0.657518	-1.926703	0.651879
C	-0.700937	-2.141397	2.634426
C	0.500929	-2.323631	1.969495
C	-3.066890	-2.026315	-1.864695
C	3.739698	-0.213324	-2.337911
C	2.236916	0.681337	2.752335
C	-4.465144	-2.381300	-1.630585
C	4.486915	0.867608	-2.976577
C	-5.613015	-2.671805	-1.426988
C	5.101753	1.750279	-3.510884
H	-1.179320	3.579282	1.111660
H	-0.765981	4.658458	-0.196367
H	-3.123789	3.711507	-0.258712
H	-2.212713	3.613600	-1.747301
H	-3.729087	-0.837488	0.370280
H	-2.302294	1.375988	-1.731738
H	0.526946	2.215044	1.755592
H	0.101146	3.031728	-2.414373
H	1.930647	1.521144	-2.918185
H	-0.271340	-1.013813	-1.031194
H	-2.706800	-1.433022	2.473051
H	1.599278	-2.069820	0.139921
H	-0.817194	-2.453107	3.663763
H	-2.848195	-2.077160	-2.932870
H	-2.419438	-2.761214	-1.373002
H	4.381891	-1.089474	-2.237487
H	2.893931	-0.509479	-2.968385
H	2.903990	0.046072	3.330587
H	2.355306	1.712955	3.096340
H	1.205729	0.365712	2.933603
H	-6.635217	-2.927096	-1.257545
H	5.647551	2.543830	-3.970428

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	1.733026
O2	C10	1.404035
O2	C23	1.410249
O3	C25	1.412792
O3	C15	1.346046
O4	C11	1.224306
O5	C24	1.409660
O5	C16	1.357202
N6	H35	1.007269
N6	C8	1.448203
N6	C11	1.330968
C7	H31	1.093709
C7	H30	1.090221
C7	C8	1.533444
C7	C9	1.504072
C8	H33	1.088463
C8	H32	1.091505
C9	C13	1.395874
C9	C14	1.384827
C10	H34	1.098996
C10	C11	1.530512
C10	C12	1.513047
C12	C18	1.390610
C12	C19	1.389571
C13	C15	1.386305
C13	H36	1.082670
C14	H37	1.083486
C14	C17	1.392580
C15	C16	1.405426
C16	C17	1.383996
C17	H38	1.081730
C18	H39	1.082709
C18	C20	1.386336
C19	H40	1.083011
C19	C21	1.386409
C20	H41	1.081432
C20	C22	1.384985
C21	H42	1.081764
C21	C22	1.385577
C23	H43	1.091518
C23	H44	1.095916
C23	C26	1.461484
C24	C27	1.461041
C24	H45	1.090933
C24	H46	1.095686
C25	H47	1.087623
C25	H49	1.093537
C25	H48	1.093888
C26	C28	1.201438
C27	C29	1.201090
C28	H50	1.067137
C29	H51	1.067145

Solvation input


CPCM Dielectric	-0.04587072Eh
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	-1705.52682187	Eh
Nuclear Repulsion	2977.75897501	Eh
Electronic Energy	-4683.28579688	Eh
One Electron Energy	-8254.84761525	Eh
Two Electron Energy	3571.56181838	Eh
Potential Energy	-3404.96444354	Eh
Kinetic Energy	1699.43762167	Eh
Virial Ratio	2.00358307
Dispersion correction	-0.032860802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74188	7.10661	-0.63527
y	14.64933	-14.69104	-0.04171
z	-9.53588	7.46890	-2.06697
μ [Debye]			5.49739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52682187	Eh
Final Single Point Energy	-1705.55968267
CPCM Dielectric	-0.04587072	Eh
Nuclear Repulsion	2977.75897501	Eh
Dispersion correction	-0.032860802	Eh

Report data

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