mandipropamid_CONF3_octanol

Title:	mandipropamid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398816
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_CONF3_octanol
Cl	2.655706	-2.841511	1.074508
O	-3.233366	-0.591772	-1.266228
O	1.872111	1.018416	2.007098
O	-2.677689	1.064040	1.784220
O	3.483335	0.626207	0.056318
N	-2.716566	1.812706	-0.357288
C	-1.195643	3.699332	-0.815928
C	-2.444730	3.207063	-0.089602
C	0.041102	2.865037	-0.604499
C	-2.830938	-0.578016	0.078097
C	-2.750969	0.863831	0.578127
C	-1.466068	-1.194645	0.296116
C	0.368075	2.347836	0.653805
C	0.893862	2.605313	-1.662185
C	1.508884	1.586490	0.841966
C	2.381299	1.357477	-0.239071
C	2.063788	1.867803	-1.482542
C	-0.472369	-1.091512	-0.671173
C	-1.167743	-1.808272	1.506911
C	0.795222	-1.604229	-0.442256
C	0.100959	-2.307130	1.758408
C	1.073503	-2.200758	0.776987
C	-3.572016	-1.861430	-1.778138
C	4.494671	0.496163	-0.916674
C	1.004143	1.140827	3.114951
C	-4.798905	-2.394387	-1.188960
C	4.161208	-0.458549	-1.971747
C	-5.808787	-2.828778	-0.704501
C	3.900128	-1.251705	-2.835418
H	-1.017521	4.729115	-0.490704
H	-1.400326	3.757278	-1.887973
H	-2.348921	3.337633	0.985861
H	-3.296703	3.814872	-0.402066
H	-3.566062	-1.088057	0.714637
H	-2.792538	1.531753	-1.323606
H	-0.285206	2.543207	1.493915
H	0.661506	2.981508	-2.651121
H	2.702655	1.695816	-2.338514
H	-0.673038	-0.612015	-1.621007
H	-1.931211	-1.902798	2.269259
H	1.556108	-1.531237	-1.207647
H	0.321684	-2.778902	2.706491
H	-3.706743	-1.735620	-2.854026
H	-2.761018	-2.585755	-1.640825
H	4.754317	1.464341	-1.358875
H	5.378108	0.142946	-0.382346
H	0.911791	2.177724	3.450631
H	0.005931	0.748847	2.903523
H	1.445661	0.554210	3.918034
H	-6.706841	-3.219917	-0.281001
H	3.675290	-1.960083	-3.601299

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	1.732758
O2	C10	1.403334
O2	C23	1.410237
O3	C25	1.412689
O3	C15	1.346170
O4	C11	1.224791
O5	C16	1.355173
O5	C24	1.409406
N6	C8	1.445608
N6	H35	1.009196
N6	C11	1.332872
C7	C8	1.526465
C7	H31	1.092947
C7	H30	1.094510
C7	C9	1.506748
C8	H32	1.087588
C8	H33	1.092210
C9	C14	1.383241
C9	C13	1.399192
C10	C11	1.528184
C10	H34	1.098058
C10	C12	1.513484
C12	C18	1.390583
C12	C19	1.389806
C13	C15	1.384376
C13	H36	1.082003
C14	C17	1.394604
C14	H37	1.083285
C15	C16	1.407905
C16	C17	1.381110
C17	H38	1.081859
C18	H39	1.082760
C18	C20	1.386387
C19	H40	1.083048
C19	C21	1.386259
C20	H41	1.081711
C20	C22	1.385583
C21	C22	1.385765
C21	H42	1.081735
C23	H44	1.096002
C23	C26	1.461653
C23	H43	1.091565
C24	H46	1.091206
C24	C27	1.461455
C24	H45	1.095594
C25	H48	1.093059
C25	H47	1.093785
C25	H49	1.088118
C26	C28	1.201357
C27	C29	1.201327
C28	H50	1.067166
C29	H51	1.067204

Solvation input


CPCM Dielectric	-0.04478451Eh
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	-1705.52798552	Eh
Nuclear Repulsion	3030.05846869	Eh
Electronic Energy	-4735.58645421	Eh
One Electron Energy	-8360.35402315	Eh
Two Electron Energy	3624.76756894	Eh
Potential Energy	-3404.95829366	Eh
Kinetic Energy	1699.43030814	Eh
Virial Ratio	2.00358807
Dispersion correction	-0.034697713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.78817	10.97084	-0.81733
y	15.16475	-14.63265	0.53210
z	-4.83534	2.82012	-2.01522
μ [Debye]			5.69060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52798552	Eh
Final Single Point Energy	-1705.56268323
CPCM Dielectric	-0.04478451	Eh
Nuclear Repulsion	3030.05846869	Eh
Dispersion correction	-0.034697713	Eh

Report data

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