mandipropamid_CONF222_octanol

Title:	mandipropamid_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398829
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_CONF222_octanol
Cl	2.771690	-2.727944	-1.263768
O	-3.560073	-0.830224	-0.639721
O	2.303062	0.811001	-1.802398
O	-2.123298	0.906000	2.085640
O	3.206930	0.635399	0.597351
N	-2.785766	1.679115	0.055886
C	-1.431124	3.713432	-0.382547
C	-2.639495	3.092932	0.322367
C	-0.154256	2.970581	-0.102221
C	-2.651578	-0.723665	0.423733
C	-2.503685	0.716703	0.938572
C	-1.296493	-1.224436	-0.022731
C	0.485420	2.263991	-1.123518
C	0.381107	2.922354	1.172978
C	1.621499	1.509624	-0.875705
C	2.125325	1.433271	0.435007
C	1.510152	2.154157	1.443288
C	-0.984298	-1.393402	-1.367026
C	-0.326870	-1.517074	0.932587
C	0.264956	-1.860151	-1.750775
C	0.928371	-1.971600	0.561210
C	1.214431	-2.141394	-0.784072
C	-4.918074	-0.830361	-0.254207
C	3.602556	0.334376	1.919371
C	1.874627	0.877886	-3.144798
C	-5.315665	-2.086651	0.379048
C	4.600300	-0.722279	1.854729
C	-5.651636	-3.124585	0.882461
C	5.416860	-1.601332	1.817763
H	-1.357776	4.753568	-0.053458
H	-1.613575	3.742444	-1.459347
H	-2.561839	3.231165	1.398931
H	-3.547309	3.606842	0.000910
H	-2.977235	-1.324059	1.283344
H	-3.064804	1.404549	-0.874294
H	0.073354	2.311520	-2.123774
H	-0.082700	3.472315	1.982733
H	1.892645	2.131162	2.455275
H	-1.709886	-1.178197	-2.139250
H	-0.548915	-1.404218	1.986030
H	0.489312	-1.999615	-2.799787
H	1.666209	-2.203954	1.317562
H	-5.156723	0.005250	0.413988
H	-5.500731	-0.683367	-1.165390
H	4.025445	1.212696	2.420570
H	2.752245	-0.005930	2.521897
H	2.531040	0.219983	-3.710939
H	0.845039	0.534191	-3.273658
H	1.959381	1.890845	-3.549876
H	-5.942865	-4.042234	1.343082
H	6.142397	-2.382540	1.770076

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	1.731821
O2	C10	1.402730
O2	C23	1.411661
O3	C25	1.410698
O3	C15	1.345869
O4	C11	1.223230
O5	C16	1.353819
O5	C24	1.412399
N6	C8	1.446128
N6	C11	1.336017
N6	H35	1.009199
C7	H30	1.093418
C7	C9	1.503596
C7	H31	1.092533
C7	C8	1.530387
C8	H32	1.088177
C8	H33	1.091588
C9	C13	1.396962
C9	C14	1.383861
C10	H34	1.097933
C10	C12	1.512070
C10	C11	1.536747
C12	C18	1.390376
C12	C19	1.392278
C13	H36	1.082852
C13	C15	1.386058
C14	H37	1.083179
C14	C17	1.392098
C15	C16	1.406285
C16	C17	1.383743
C17	H38	1.082103
C18	H39	1.081259
C18	C20	1.387715
C19	H40	1.082489
C19	C21	1.385693
C20	C22	1.383877
C20	H41	1.081763
C21	H42	1.081879
C21	C22	1.385801
C23	H44	1.091490
C23	C26	1.461970
C23	H43	1.096213
C24	C27	1.454714
C24	H46	1.096300
C24	H45	1.096121
C25	H48	1.093061
C25	H49	1.094238
C25	H47	1.088223
C26	C28	1.201502
C27	C29	1.200363
C28	H50	1.067270
C29	H51	1.067223

Solvation input


CPCM Dielectric	-0.05307346Eh
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	-1705.52694891	Eh
Nuclear Repulsion	3014.03032199	Eh
Electronic Energy	-4719.55727090	Eh
One Electron Energy	-8328.35687183	Eh
Two Electron Energy	3608.79960093	Eh
Potential Energy	-3404.94528592	Eh
Kinetic Energy	1699.41833701	Eh
Virial Ratio	2.00359453
Dispersion correction	-0.034140626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.63122	12.42435	-2.20687
y	16.25332	-15.10223	1.15108
z	-0.27015	-0.88889	-1.15903
μ [Debye]			6.97890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52694891	Eh
Final Single Point Energy	-1705.56108954
CPCM Dielectric	-0.05307346	Eh
Nuclear Repulsion	3014.03032199	Eh
Dispersion correction	-0.034140626	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License