mandipropamid_CONF174_octanol

Title:	mandipropamid_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398843
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_CONF174_octanol
Cl	2.939817	-2.866270	1.073408
O	-3.269684	-1.710787	-0.879877
O	2.061205	0.897278	2.009306
O	-2.950675	1.090637	1.233205
O	3.383186	0.308398	-0.107354
N	-2.600000	0.951196	-0.998672
C	-1.482474	3.158152	-0.565633
C	-2.579232	2.367798	-1.289430
C	-0.170935	2.427469	-0.492667
C	-2.757201	-1.100943	0.279927
C	-2.800431	0.432992	0.212105
C	-1.321623	-1.530387	0.462994
C	0.326772	2.019752	0.746653
C	0.552089	2.112970	-1.630513
C	1.518468	1.321129	0.851434
C	2.240625	1.006008	-0.313010
C	1.749158	1.405339	-1.543713
C	-0.486754	-1.747457	-0.629142
C	-0.806983	-1.688321	1.744443
C	0.827772	-2.146990	-0.445826
C	0.507907	-2.082984	1.942297
C	1.312539	-2.320325	0.840696
C	-4.667493	-1.896711	-0.882262
C	4.125894	-0.126082	-1.221770
C	1.367535	1.166517	3.208916
C	-5.431328	-0.649403	-0.881531
C	4.848291	0.961993	-1.878004
C	-6.063732	0.371993	-0.863248
C	5.455912	1.851177	-2.410094
H	-1.810946	3.416669	0.440350
H	-1.363938	4.104696	-1.099707
H	-3.552428	2.815256	-1.068102
H	-2.436843	2.448088	-2.365571
H	-3.332991	-1.395483	1.166369
H	-2.532665	0.318878	-1.779602
H	-0.241682	2.258498	1.636203
H	0.195661	2.416837	-2.607649
H	2.283096	1.181999	-2.457809
H	-0.848368	-1.620496	-1.641198
H	-1.440614	-1.520225	2.606598
H	1.462371	-2.326849	-1.303306
H	0.891021	-2.212892	2.945563
H	-4.901142	-2.467725	-1.782607
H	-4.978865	-2.504465	-0.024265
H	4.838964	-0.857924	-0.840238
H	3.495176	-0.645587	-1.951559
H	0.362838	0.735085	3.213674
H	1.945549	0.708327	4.009058
H	1.290590	2.239926	3.405287
H	-6.621587	1.281878	-0.848371
H	6.001276	2.645870	-2.869033

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	1.732121
O2	C23	1.410122
O2	C10	1.407016
O3	C25	1.411642
O3	C15	1.347175
O4	C11	1.223812
O5	C24	1.407946
O5	C16	1.354400
N6	H35	1.007081
N6	C8	1.446282
N6	C11	1.332175
C7	C9	1.503116
C7	H30	1.089370
C7	C8	1.533434
C7	H31	1.093266
C8	H33	1.088485
C8	H32	1.093762
C9	C13	1.396374
C9	C14	1.384329
C10	H34	1.097300
C10	C12	1.509576
C10	C11	1.536042
C12	C19	1.389931
C12	C18	1.391721
C13	C15	1.385349
C13	H36	1.082330
C14	C17	1.393288
C14	H37	1.083592
C15	C16	1.405967
C16	C17	1.384065
C17	H38	1.081916
C18	H39	1.082193
C18	C20	1.386077
C19	H40	1.083077
C19	C21	1.387026
C20	C22	1.385707
C20	H41	1.081821
C21	C22	1.384662
C21	H42	1.081756
C23	H44	1.096575
C23	C26	1.462608
C23	H43	1.091453
C24	H46	1.095574
C24	H45	1.090701
C24	C27	1.461646
C25	H49	1.093933
C25	H48	1.088240
C25	H47	1.093422
C26	C28	1.201465
C27	C29	1.201237
C28	H50	1.067387
C29	H51	1.067513

Solvation input


CPCM Dielectric	-0.04949711Eh
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	-1705.52398201	Eh
Nuclear Repulsion	3031.77546051	Eh
Electronic Energy	-4737.29944252	Eh
One Electron Energy	-8363.83348366	Eh
Two Electron Energy	3626.53404113	Eh
Potential Energy	-3404.96645021	Eh
Kinetic Energy	1699.44246820	Eh
Virial Ratio	2.00357853
Dispersion correction	-0.035269370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.52854	13.14030	-1.38823
y	14.38789	-14.61515	-0.22726
z	-4.41901	2.74200	-1.67701
μ [Debye]			5.56370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52398201	Eh
Final Single Point Energy	-1705.55925138
CPCM Dielectric	-0.04949711	Eh
Nuclear Repulsion	3031.77546051	Eh
Dispersion correction	-0.035269370	Eh

Report data

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