mandipropamid_CONF206_octanol

Title:	mandipropamid_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398833
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_CONF206_octanol
Cl	-1.606848	-5.930037	-2.974471
O	-1.765089	-0.486882	0.932857
O	1.392482	2.901974	3.202627
O	-0.650455	0.466777	-2.276504
O	3.361481	2.255722	1.670042
N	-2.039273	1.460170	-0.782910
C	-1.549268	3.872016	-0.635930
C	-2.163596	2.732593	-1.458101
C	-0.206900	3.505948	-0.063113
C	-0.941396	-0.635386	-0.193918
C	-1.211832	0.494137	-1.190215
C	-1.110468	-1.975757	-0.867875
C	-0.044490	3.414550	1.320051
C	0.864702	3.181232	-0.878950
C	1.157466	3.007517	1.880660
C	2.225456	2.655827	1.039798
C	2.069479	2.750620	-0.331950
C	-2.353887	-2.595996	-0.919423
C	-0.025706	-2.591336	-1.479262
C	-2.512476	-3.812263	-1.565635
C	-0.168336	-3.805495	-2.133668
C	-1.415646	-4.407018	-2.169330
C	-1.353253	-1.209703	2.072277
C	4.277287	1.450444	0.957584
C	0.333812	3.174371	4.096211
C	-0.105271	-0.700798	2.637447
C	3.711712	0.148769	0.612675
C	0.923612	-0.273431	3.088327
C	3.235840	-0.925233	0.360527
H	-2.227911	4.142765	0.175937
H	-1.476342	4.750640	-1.282178
H	-3.216238	2.947559	-1.651617
H	-1.674172	2.652589	-2.426104
H	0.117613	-0.506852	0.081479
H	-2.410522	1.393826	0.153067
H	-0.884435	3.661647	1.956985
H	0.772503	3.241750	-1.956356
H	2.878814	2.490064	-1.001456
H	-3.217304	-2.138528	-0.453442
H	0.950803	-2.123981	-1.443851
H	-3.483626	-4.287384	-1.597675
H	0.685642	-4.273887	-2.603990
H	-2.156626	-1.116989	2.805304
H	-1.243565	-2.278273	1.854009
H	4.658488	1.949998	0.061570
H	5.129645	1.312935	1.624458
H	0.720843	2.992613	5.096833
H	0.003536	4.215302	4.035265
H	-0.525899	2.519122	3.931440
H	1.837118	0.087454	3.504201
H	2.821886	-1.886232	0.149948

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	1.733320
O2	C23	1.410800
O2	C10	1.403619
O3	C15	1.346837
O3	C25	1.411905
O4	C11	1.223077
O5	C16	1.359354
O5	C24	1.412363
N6	C8	1.445821
N6	C11	1.335581
N6	H35	1.009099
C7	H30	1.092241
C7	C9	1.504685
C7	H31	1.093131
C7	C8	1.533509
C8	H33	1.087643
C8	H32	1.091657
C9	C13	1.395662
C9	C14	1.385410
C10	C12	1.509767
C10	C11	1.530217
C10	H34	1.101755
C12	C18	1.390484
C12	C19	1.389043
C13	C15	1.387320
C13	H36	1.082705
C14	C17	1.391446
C14	H37	1.083036
C15	C16	1.404043
C16	C17	1.383838
C17	H38	1.082197
C18	H39	1.082545
C18	C20	1.386379
C19	C21	1.386641
C19	H40	1.083164
C20	H41	1.081619
C20	C22	1.386080
C21	H42	1.081606
C21	C22	1.385238
C23	H44	1.096136
C23	H43	1.091482
C23	C26	1.461458
C24	H45	1.094399
C24	C27	1.460546
C24	H46	1.090937
C25	H47	1.088151
C25	H48	1.093771
C25	H49	1.093437
C26	C28	1.201888
C27	C29	1.201463
C28	H50	1.066622
C29	H51	1.067343

Solvation input


CPCM Dielectric	-0.04787333Eh
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	-1705.52732120	Eh
Nuclear Repulsion	2920.81307863	Eh
Electronic Energy	-4626.34039983	Eh
One Electron Energy	-8141.12977510	Eh
Two Electron Energy	3514.78937527	Eh
Potential Energy	-3404.96376208	Eh
Kinetic Energy	1699.43644087	Eh
Virial Ratio	2.00358406
Dispersion correction	-0.031923088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66076	-1.60571	-0.94495
y	26.48106	-25.44867	1.03239
z	14.31078	-12.36269	1.94809
μ [Debye]			6.09704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5273212	Eh
Final Single Point Energy	-1705.55924429
CPCM Dielectric	-0.04787333	Eh
Nuclear Repulsion	2920.81307863	Eh
Dispersion correction	-0.031923088	Eh

Report data

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