mandipropamid_CONF466_octanol

Title:	mandipropamid_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398803
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_CONF466_octanol
Cl	2.736433	-3.282040	1.198188
O	-3.130135	-1.331328	-1.259498
O	2.093822	3.128328	-1.830341
O	-3.358120	-0.022849	2.009357
O	3.465568	1.177262	-0.892894
N	-2.650762	0.995791	0.119288
C	-1.416875	2.573791	1.595751
C	-2.604479	2.335363	0.660041
C	-0.101272	2.189183	0.979942
C	-2.885930	-1.420856	0.119456
C	-3.008841	-0.068103	0.837236
C	-1.479394	-1.925924	0.349730
C	0.373817	2.877895	-0.142660
C	0.648205	1.141243	1.479605
C	1.564963	2.522929	-0.749752
C	2.318803	1.452306	-0.227746
C	1.857831	0.777515	0.885834
C	-0.512314	-1.886040	-0.648244
C	-1.126556	-2.397541	1.610764
C	0.783515	-2.312318	-0.395718
C	0.165539	-2.819004	1.878407
C	1.112375	-2.770942	0.868036
C	-4.479350	-1.493865	-1.635588
C	4.274974	0.132341	-0.395563
C	1.378390	4.193539	-2.419259
C	-5.358597	-0.426749	-1.159788
C	5.430520	0.006837	-1.270816
C	-6.087019	0.441540	-0.763261
C	6.390740	-0.120236	-1.979405
H	-1.563148	2.017534	2.522618
H	-1.419758	3.633508	1.866178
H	-3.535337	2.554093	1.187218
H	-2.556480	3.018320	-0.187299
H	-3.595333	-2.104720	0.602889
H	-2.369106	0.858036	-0.837963
H	-0.208530	3.704413	-0.531753
H	0.302464	0.590941	2.346025
H	2.419056	-0.043257	1.311956
H	-0.750039	-1.525107	-1.639317
H	-1.864676	-2.442009	2.401858
H	1.525449	-2.277914	-1.182438
H	0.425208	-3.182890	2.863401
H	-4.494164	-1.520462	-2.726556
H	-4.867258	-2.457154	-1.283324
H	4.609523	0.340088	0.627489
H	3.731856	-0.819674	-0.373085
H	1.257278	5.037330	-1.734160
H	1.964927	4.523777	-3.274250
H	0.392468	3.880081	-2.774171
H	-6.729934	1.217195	-0.412102
H	7.240902	-0.229145	-2.615123

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	1.734297
O2	C23	1.410051
O2	C10	1.403270
O3	C15	1.346801
O3	C25	1.411858
O4	C11	1.223892
O5	C16	1.353935
O5	C24	1.412210
N6	C11	1.332494
N6	C8	1.445340
N6	H35	1.007291
C7	C9	1.502649
C7	C8	1.530622
C7	H30	1.090825
C7	H31	1.093681
C8	H32	1.091904
C8	H33	1.089366
C9	C14	1.381867
C9	C13	1.400096
C10	C11	1.536312
C10	H34	1.097556
C10	C12	1.512106
C12	C18	1.390247
C12	C19	1.391806
C13	C15	1.383254
C13	H36	1.083353
C14	C17	1.395728
C14	H37	1.083076
C15	C16	1.409609
C16	C17	1.381267
C17	H38	1.081767
C18	H39	1.081208
C18	C20	1.387319
C19	H40	1.082880
C19	C21	1.385198
C20	H41	1.081933
C20	C22	1.384037
C21	C22	1.385517
C21	H42	1.081690
C23	H43	1.091393
C23	C26	1.462258
C23	H44	1.096580
C24	H45	1.096229
C24	H46	1.096273
C24	C27	1.455028
C25	H48	1.088160
C25	H47	1.093623
C25	H49	1.093737
C26	C28	1.200732
C27	C29	1.200112
C28	H50	1.066908
C29	H51	1.067134

Solvation input


CPCM Dielectric	-0.04808207Eh
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	-1705.52599678	Eh
Nuclear Repulsion	2919.54606523	Eh
Electronic Energy	-4625.07206201	Eh
One Electron Energy	-8137.99637476	Eh
Two Electron Energy	3512.92431275	Eh
Potential Energy	-3404.95998045	Eh
Kinetic Energy	1699.43398367	Eh
Virial Ratio	2.00358473
Dispersion correction	-0.031290660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.24216	12.08200	-1.16016
y	18.51289	-17.86866	0.64423
z	-5.35507	3.94080	-1.41427
μ [Debye]			4.92950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52599678	Eh
Final Single Point Energy	-1705.55728744
CPCM Dielectric	-0.04808207	Eh
Nuclear Repulsion	2919.54606523	Eh
Dispersion correction	-0.031290660	Eh

Report data

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