mandipropamid_CONF247_octanol

Title:	mandipropamid_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398824
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_CONF247_octanol
Cl	2.352577	-2.601676	2.899414
O	-2.732635	-1.558785	-1.241069
O	2.765288	0.751517	1.378289
O	-3.256522	0.874232	1.306368
O	3.480872	0.248125	-1.033058
N	-2.580050	1.106209	-0.839882
C	-1.309754	3.112080	-0.085288
C	-2.507564	2.550338	-0.855208
C	-0.019639	2.398489	-0.388083
C	-2.763833	-1.127275	0.096227
C	-2.908730	0.393629	0.235112
C	-1.474833	-1.521815	0.778692
C	0.773726	1.928765	0.660681
C	0.397048	2.161260	-1.687395
C	1.950437	1.236005	0.422728
C	2.344612	0.978146	-0.901750
C	1.568069	1.451969	-1.944209
C	-0.279628	-1.612715	0.072512
C	-1.467806	-1.755042	2.149144
C	0.900639	-1.946265	0.719698
C	-0.294687	-2.084806	2.809744
C	0.882055	-2.181080	2.084600
C	-3.965944	-1.998283	-1.763353
C	3.928959	-0.088383	-2.326820
C	2.453935	1.027499	2.727877
C	-4.951944	-0.930781	-1.925782
C	4.516163	1.046874	-3.034766
C	-5.763038	-0.056777	-2.071648
C	5.015912	1.969862	-3.618758
H	-1.505884	3.060262	0.986475
H	-1.230732	4.175788	-0.328116
H	-3.429433	2.974886	-0.454054
H	-2.458645	2.848951	-1.901125
H	-3.604095	-1.578475	0.638168
H	-2.281227	0.610199	-1.664148
H	0.444297	2.106152	1.676832
H	-0.185270	2.519339	-2.527849
H	1.851351	1.281984	-2.974370
H	-0.247119	-1.426483	-0.992899
H	-2.388481	-1.690698	2.715408
H	1.824128	-2.015140	0.160681
H	-0.304692	-2.270294	3.875359
H	-3.747518	-2.441488	-2.736780
H	-4.394047	-2.790397	-1.138103
H	4.689169	-0.858272	-2.186403
H	3.130754	-0.536217	-2.928875
H	1.497216	0.593976	3.031383
H	3.244816	0.581056	3.326047
H	2.432150	2.102744	2.927675
H	-6.487213	0.717213	-2.194166
H	5.457718	2.793156	-4.134308

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	1.732991
O2	C10	1.405537
O2	C23	1.409606
O3	C25	1.412266
O3	C15	1.346034
O4	C11	1.224552
O5	C24	1.409908
O5	C16	1.356930
N6	C8	1.446028
N6	H35	1.007341
N6	C11	1.330944
C7	H30	1.090792
C7	H31	1.093931
C7	C8	1.530712
C7	C9	1.505089
C8	H32	1.091333
C8	H33	1.088809
C9	C14	1.384961
C9	C13	1.396415
C10	H34	1.096960
C10	C12	1.510941
C10	C11	1.534090
C12	C19	1.390174
C12	C18	1.391211
C13	C15	1.386069
C13	H36	1.082845
C14	C17	1.392960
C14	H37	1.083364
C15	C16	1.405741
C16	C17	1.383564
C17	H38	1.081839
C18	H39	1.082054
C18	C20	1.386772
C19	C21	1.386126
C19	H40	1.082792
C20	C22	1.385078
C20	H41	1.081700
C21	H42	1.081684
C21	C22	1.385577
C23	C26	1.462238
C23	H43	1.091650
C23	H44	1.096200
C24	H45	1.091039
C24	H46	1.095517
C24	C27	1.461097
C25	H49	1.093867
C25	H48	1.087479
C25	H47	1.093329
C26	C28	1.201263
C27	C29	1.201126
C28	H50	1.067005
C29	H51	1.067144

Solvation input


CPCM Dielectric	-0.04812662Eh
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	-1705.52607830	Eh
Nuclear Repulsion	2973.19499300	Eh
Electronic Energy	-4678.72107129	Eh
One Electron Energy	-8246.04947955	Eh
Two Electron Energy	3567.32840825	Eh
Potential Energy	-3404.96141811	Eh
Kinetic Energy	1699.43533981	Eh
Virial Ratio	2.00358398
Dispersion correction	-0.032830114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.75573	9.79166	-0.96408
y	13.66085	-13.69535	-0.03449
z	-10.12604	8.10842	-2.01762
μ [Debye]			5.68445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5260783	Eh
Final Single Point Energy	-1705.55890841
CPCM Dielectric	-0.04812662	Eh
Nuclear Repulsion	2973.194993	Eh
Dispersion correction	-0.032830114	Eh

Report data

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