mandipropamid_CONF124_octanol

Title:	mandipropamid_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398854
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_CONF124_octanol
Cl	1.656627	-2.978316	2.748525
O	-2.656193	-0.399026	-1.688371
O	2.704667	0.780641	1.578679
O	-3.055562	1.447451	1.292328
O	3.512448	0.588856	-0.859612
N	-2.452379	2.044778	-0.802571
C	-1.028898	3.753775	0.340943
C	-2.246250	3.452729	-0.539159
C	0.194087	2.954879	-0.021020
C	-2.793209	-0.310451	-0.293220
C	-2.783526	1.159417	0.134272
C	-1.681802	-1.014051	0.452180
C	0.883867	2.260469	0.973959
C	0.644429	2.857348	-1.328061
C	1.995762	1.485918	0.677228
C	2.427896	1.382149	-0.654883
C	1.748888	2.071420	-1.644024
C	-1.938546	-1.643542	1.662679
C	-0.381573	-0.995530	-0.040537
C	-0.917362	-2.252109	2.377617
C	0.646797	-1.610178	0.654111
C	0.368405	-2.228141	1.863378
C	-3.195400	-1.553026	-2.289066
C	3.744321	0.089356	-2.159998
C	2.292499	0.811351	2.929438
C	-2.333349	-2.729887	-2.185081
C	2.679382	-0.806321	-2.604602
C	-1.624749	-3.698820	-2.135615
C	1.800129	-1.556952	-2.931225
H	-1.277607	3.573300	1.387181
H	-0.825860	4.825594	0.259205
H	-3.137740	3.883037	-0.079443
H	-2.136572	3.931935	-1.510498
H	-3.761091	-0.720108	0.026171
H	-2.211079	1.697979	-1.716871
H	0.522900	2.323158	1.992784
H	0.137249	3.383968	-2.127524
H	2.061382	2.010562	-2.678295
H	-2.947010	-1.672184	2.056744
H	-0.154577	-0.507857	-0.980191
H	-1.128150	-2.740539	3.319568
H	1.653196	-1.600744	0.258479
H	-4.182809	-1.787763	-1.874304
H	-3.342692	-1.314658	-3.344537
H	3.898204	0.890936	-2.889540
H	4.683617	-0.462208	-2.100438
H	1.276313	0.429949	3.061494
H	2.980268	0.170410	3.476620
H	2.348568	1.819563	3.349820
H	-0.988530	-4.553552	-2.076313
H	1.009871	-2.216031	-3.215984

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	1.733714
O2	C10	1.404658
O2	C23	1.408295
O3	C15	1.346319
O3	C25	1.412578
O4	C11	1.223953
O5	C24	1.412186
O5	C16	1.359221
N6	C8	1.447135
N6	H35	1.007194
N6	C11	1.330863
C7	H30	1.090432
C7	H31	1.093939
C7	C8	1.532042
C7	C9	1.504973
C8	H32	1.091448
C8	H33	1.088654
C9	C13	1.395702
C9	C14	1.385885
C10	H34	1.098465
C10	C11	1.530802
C10	C12	1.511919
C12	C19	1.390578
C12	C18	1.388339
C13	C15	1.387187
C13	H36	1.082696
C14	H37	1.083375
C14	C17	1.391885
C15	C16	1.404289
C16	C17	1.383671
C17	H38	1.082161
C18	H39	1.083101
C18	C20	1.387194
C19	H40	1.082729
C19	C21	1.384873
C20	H41	1.081789
C20	C22	1.384996
C21	H42	1.081412
C21	C22	1.386256
C23	C26	1.462514
C23	H44	1.092032
C23	H43	1.096406
C24	H46	1.090893
C24	C27	1.460823
C24	H45	1.094734
C25	H49	1.093781
C25	H47	1.093408
C25	H48	1.087768
C26	C28	1.201413
C27	C29	1.201339
C28	H50	1.067173
C29	H51	1.067699

Solvation input


CPCM Dielectric	-0.04677407Eh
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	-1705.52574315	Eh
Nuclear Repulsion	3045.70460203	Eh
Electronic Energy	-4751.23034518	Eh
One Electron Energy	-8391.42209008	Eh
Two Electron Energy	3640.19174490	Eh
Potential Energy	-3404.97103524	Eh
Kinetic Energy	1699.44529209	Eh
Virial Ratio	2.00357790
Dispersion correction	-0.035266511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82898	6.96119	-0.86779
y	14.90556	-14.52318	0.38239
z	-8.98219	6.84715	-2.13504
μ [Debye]			5.93806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52574315	Eh
Final Single Point Energy	-1705.56100966
CPCM Dielectric	-0.04677407	Eh
Nuclear Repulsion	3045.70460203	Eh
Dispersion correction	-0.035266511	Eh

Report data

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