mandipropamid_CONF175_octanol

Title:	mandipropamid_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398842
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_CONF175_octanol
Cl	2.422171	-3.106189	0.850863
O	-3.492883	-0.758611	-1.168509
O	2.022278	0.634416	2.030734
O	-2.814328	1.665648	1.216304
O	3.335087	0.082465	-0.103533
N	-2.509260	1.702423	-1.025916
C	-1.052466	3.644966	-0.369003
C	-2.244643	3.118032	-1.175984
C	0.127321	2.713301	-0.350567
C	-2.910384	-0.422565	0.067968
C	-2.753668	1.096344	0.134876
C	-1.559382	-1.075177	0.265541
C	0.518982	2.119868	0.851345
C	0.834277	2.404121	-1.499943
C	1.592600	1.247165	0.910735
C	2.306406	0.948892	-0.263153
C	1.916093	1.526850	-1.458693
C	-0.681120	-1.230385	-0.803059
C	-1.173477	-1.523447	1.522365
C	0.545560	-1.849826	-0.628282
C	0.057198	-2.134884	1.715357
C	0.904131	-2.301787	0.632298
C	-3.916059	-2.099193	-1.282016
C	4.059229	-0.335335	-1.236423
C	1.312143	0.859967	3.230052
C	-5.049987	-2.400929	-0.409980
C	4.960787	0.698229	-1.741709
C	-5.987491	-2.638306	0.302942
C	5.715485	1.537042	-2.153493
H	-1.360936	3.857315	0.653885
H	-0.773049	4.606608	-0.807788
H	-3.133641	3.700259	-0.920897
H	-2.065410	3.272995	-2.238443
H	-3.568550	-0.700480	0.900858
H	-2.491673	1.139315	-1.860882
H	-0.038685	2.354561	1.748496
H	0.558623	2.848061	-2.449190
H	2.443914	1.315623	-2.379193
H	-0.949417	-0.884814	-1.793567
H	-1.844215	-1.411206	2.365710
H	1.211218	-1.980415	-1.471063
H	0.342881	-2.483288	2.698870
H	-4.205585	-2.245390	-2.324214
H	-3.103035	-2.804377	-1.075041
H	4.646238	-1.196804	-0.914592
H	3.398244	-0.682586	-2.038214
H	0.258294	0.579039	3.148371
H	1.779678	0.234165	3.987710
H	1.374277	1.903546	3.552501
H	-6.806415	-2.854617	0.952259
H	6.380991	2.290265	-2.512463

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	1.731843
O2	C23	1.410362
O2	C10	1.407518
O3	C15	1.347027
O3	C25	1.411924
O4	C11	1.223631
O5	C24	1.407970
O5	C16	1.354385
N6	C8	1.447927
N6	H35	1.007258
N6	C11	1.332106
C7	H30	1.089287
C7	C8	1.533024
C7	H31	1.093326
C7	C9	1.503408
C8	H33	1.088557
C8	H32	1.092875
C9	C13	1.396479
C9	C14	1.384357
C10	H34	1.097326
C10	C11	1.528437
C10	C12	1.513322
C12	C19	1.389056
C12	C18	1.391883
C13	C15	1.384844
C13	H36	1.082106
C14	H37	1.083576
C14	C17	1.393424
C15	C16	1.405880
C16	C17	1.384087
C17	H38	1.081911
C18	H39	1.082824
C18	C20	1.385279
C19	C21	1.387682
C19	H40	1.083383
C20	C22	1.386327
C20	H41	1.081866
C21	C22	1.384980
C21	H42	1.081803
C23	C26	1.461945
C23	H44	1.095961
C23	H43	1.091502
C24	C27	1.461634
C24	H46	1.095606
C24	H45	1.091001
C25	H49	1.094025
C25	H48	1.088238
C25	H47	1.093705
C26	C28	1.201466
C27	C29	1.201142
C28	H50	1.067258
C29	H51	1.067287

Solvation input


CPCM Dielectric	-0.04785561Eh
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	-1705.52447509	Eh
Nuclear Repulsion	3025.55834027	Eh
Electronic Energy	-4731.08281536	Eh
One Electron Energy	-8350.85893102	Eh
Two Electron Energy	3619.77611566	Eh
Potential Energy	-3404.96740984	Eh
Kinetic Energy	1699.44293475	Eh
Virial Ratio	2.00357855
Dispersion correction	-0.034984235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62818	9.91719	-0.71099
y	14.50534	-14.86943	-0.36408
z	-3.70899	1.85596	-1.85304
μ [Debye]			5.12902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52447509	Eh
Final Single Point Energy	-1705.55945932
CPCM Dielectric	-0.04785561	Eh
Nuclear Repulsion	3025.55834027	Eh
Dispersion correction	-0.034984235	Eh

Report data

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