mandipropamid_CONF145_octanol

Title:	mandipropamid_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398849
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_CONF145_octanol
Cl	2.594239	-2.745115	-1.909738
O	-3.731970	-1.060380	-0.895099
O	1.892835	1.590626	2.537902
O	-2.343513	0.747940	1.778416
O	3.410912	0.572670	0.736574
N	-2.774472	1.466802	-0.332941
C	-1.260896	3.355854	-0.833950
C	-2.529622	2.876759	-0.131373
C	-0.016252	2.601156	-0.449210
C	-2.770663	-0.917371	0.115780
C	-2.622796	0.530510	0.607495
C	-1.430039	-1.367591	-0.416472
C	0.350043	2.474471	0.895276
C	0.796197	2.028177	-1.410062
C	1.488521	1.782371	1.267103
C	2.316382	1.221993	0.275086
C	1.963877	1.351784	-1.054443
C	-1.194038	-1.511948	-1.778846
C	-0.392352	-1.617745	0.477622
C	0.046608	-1.926838	-2.240892
C	0.853123	-2.026646	0.029217
C	1.056228	-2.189703	-1.331889
C	-5.070726	-0.914331	-0.471757
C	4.389125	0.185267	-0.205880
C	1.043842	2.029522	3.578295
C	-5.504074	-1.991910	0.414755
C	5.490584	-0.425628	0.522238
C	-5.858876	-2.872527	1.150772
C	6.408331	-0.940366	1.099420
H	-1.144411	4.420541	-0.609053
H	-1.401451	3.288598	-1.915666
H	-2.478876	3.067781	0.938632
H	-3.382289	3.443355	-0.510360
H	-3.024910	-1.522622	0.995466
H	-2.979720	1.165903	-1.274771
H	-0.273888	2.928404	1.654176
H	0.534801	2.104714	-2.458470
H	2.575305	0.923748	-1.837873
H	-1.972243	-1.316875	-2.503551
H	-0.553182	-1.505905	1.542794
H	0.213944	-2.047953	-3.302757
H	1.646971	-2.224587	0.736770
H	-5.243400	0.049210	0.022583
H	-5.680928	-0.917641	-1.376797
H	3.992575	-0.538221	-0.925503
H	4.752005	1.048429	-0.776514
H	0.050019	1.577565	3.512106
H	1.509365	1.714851	4.510230
H	0.938581	3.118029	3.593654
H	-6.176689	-3.656822	1.801101
H	7.229361	-1.392998	1.609017

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	1.734321
O2	C23	1.411671
O2	C10	1.402298
O3	C15	1.347281
O3	C25	1.412741
O4	C11	1.223246
O5	C24	1.412516
O5	C16	1.353731
N6	C8	1.445185
N6	H35	1.009807
N6	C11	1.335690
C7	C9	1.505567
C7	C8	1.527355
C7	H31	1.092881
C7	H30	1.094397
C8	H32	1.088106
C8	H33	1.091652
C9	C13	1.399237
C9	C14	1.382612
C10	C12	1.511047
C10	H34	1.097642
C10	C11	1.536232
C12	C18	1.390179
C12	C19	1.392399
C13	C15	1.383253
C13	H36	1.082254
C14	C17	1.395510
C14	H37	1.083211
C15	C16	1.408359
C16	C17	1.381576
C17	H38	1.082045
C18	H39	1.081135
C18	C20	1.387380
C19	H40	1.083035
C19	C21	1.385451
C20	H41	1.081771
C20	C22	1.383733
C21	H42	1.081668
C21	C22	1.385803
C23	H43	1.096631
C23	C26	1.461120
C23	H44	1.091538
C24	H45	1.094780
C24	C27	1.454840
C24	H46	1.096519
C25	H48	1.088224
C25	H49	1.093692
C25	H47	1.093769
C26	C28	1.201288
C27	C29	1.200147
C28	H50	1.067264
C29	H51	1.067078

Solvation input


CPCM Dielectric	-0.04790945Eh
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	-1705.52685480	Eh
Nuclear Repulsion	2961.97856457	Eh
Electronic Energy	-4667.50541937	Eh
One Electron Energy	-8223.65362492	Eh
Two Electron Energy	3556.14820555	Eh
Potential Energy	-3404.94925252	Eh
Kinetic Energy	1699.42239773	Eh
Virial Ratio	2.00359208
Dispersion correction	-0.032255795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72516	11.83391	-1.89125
y	17.18572	-16.04628	1.13944
z	5.88789	-7.40258	-1.51469
μ [Debye]			6.80588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5268548	Eh
Final Single Point Energy	-1705.55911059
CPCM Dielectric	-0.04790945	Eh
Nuclear Repulsion	2961.97856457	Eh
Dispersion correction	-0.032255795	Eh

Report data

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