mandipropamid_CONF172_octanol

Title:	mandipropamid_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398845
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_CONF172_octanol
Cl	2.604876	-3.377147	0.684241
O	-3.417963	-0.488236	0.303727
O	1.324394	-0.238443	-2.549371
O	-1.481843	1.674905	2.304205
O	2.995725	-0.010147	-0.619819
N	-2.640489	2.003088	0.381392
C	-1.337652	3.607339	-0.975291
C	-2.305905	3.396438	0.191347
C	-0.133070	2.711328	-0.887249
C	-2.495966	-0.237154	1.329314
C	-2.160558	1.255547	1.376473
C	-1.216457	-1.031676	1.160429
C	0.029579	1.668236	-1.801645
C	0.797174	2.851338	0.128227
C	1.093797	0.785866	-1.705274
C	2.014666	0.923890	-0.651901
C	1.860310	1.960527	0.251718
C	-0.381398	-1.251624	2.251344
C	-0.849429	-1.540544	-0.080291
C	0.801620	-1.959706	2.110427
C	0.320991	-2.269606	-0.232536
C	1.140025	-2.467175	0.865334
C	-4.150545	-1.683386	0.478212
C	3.938449	0.029110	0.426957
C	0.388594	-0.484267	-3.577005
C	-4.976311	-1.894395	-0.700833
C	4.892547	1.126240	0.277847
C	-5.663618	-2.084166	-1.666481
C	5.690197	2.014705	0.146967
H	-1.043879	4.660428	-0.978553
H	-1.861091	3.429627	-1.917753
H	-1.874995	3.775287	1.115731
H	-3.222280	3.961719	0.012022
H	-2.933556	-0.473960	2.309433
H	-3.174635	1.546626	-0.342388
H	-0.698863	1.556658	-2.595153
H	0.703014	3.652584	0.851164
H	2.557103	2.099956	1.067361
H	-0.653080	-0.877362	3.230572
H	-1.479909	-1.389078	-0.946996
H	1.442371	-2.122605	2.966838
H	0.583793	-2.678835	-1.198692
H	-3.489143	-2.547451	0.613665
H	-4.786018	-1.622632	1.370690
H	3.452739	0.080173	1.407936
H	4.471253	-0.921527	0.384563
H	0.738258	-1.366881	-4.108978
H	-0.612324	-0.687522	-3.185180
H	0.327377	0.346761	-4.285797
H	-6.276686	-2.247285	-2.524853
H	6.398682	2.804518	0.029852

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	1.733964
O2	C23	1.412623
O2	C10	1.401767
O3	C25	1.411447
O3	C15	1.347176
O4	C11	1.223602
O5	C24	1.409259
O5	C16	1.354965
N6	C8	1.445506
N6	C11	1.333918
N6	H35	1.008725
C7	C8	1.530698
C7	H30	1.093302
C7	H31	1.092614
C7	C9	1.503863
C8	H32	1.087978
C8	H33	1.091533
C9	C14	1.384250
C9	C13	1.396644
C10	H34	1.099179
C10	C11	1.530647
C10	C12	1.515563
C12	C18	1.391329
C12	C19	1.390339
C13	C15	1.385794
C13	H36	1.082928
C14	H37	1.083282
C14	C17	1.392499
C15	C16	1.405932
C16	C17	1.383824
C17	H38	1.081774
C18	C20	1.385918
C18	H39	1.082945
C19	H40	1.082416
C19	C21	1.387297
C20	H41	1.081914
C20	C22	1.386470
C21	H42	1.081661
C21	C22	1.383896
C23	H43	1.096544
C23	H44	1.097285
C23	C26	1.454841
C24	H45	1.095829
C24	H46	1.090591
C24	C27	1.461585
C25	H47	1.088241
C25	H49	1.093957
C25	H48	1.093927
C26	C28	1.200367
C27	C29	1.201143
C28	H50	1.067362
C29	H51	1.067460

Solvation input


CPCM Dielectric	-0.04952179Eh
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	-1705.52686334	Eh
Nuclear Repulsion	3015.85349908	Eh
Electronic Energy	-4721.38036242	Eh
One Electron Energy	-8331.69063102	Eh
Two Electron Energy	3610.31026860	Eh
Potential Energy	-3404.95682468	Eh
Kinetic Energy	1699.42996133	Eh
Virial Ratio	2.00358762
Dispersion correction	-0.033603344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34334	12.13387	-2.20947
y	14.87768	-14.83015	0.04753
z	-7.15918	6.20462	-0.95455
μ [Debye]			6.11892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52686334	Eh
Final Single Point Energy	-1705.56046669
CPCM Dielectric	-0.04952179	Eh
Nuclear Repulsion	3015.85349908	Eh
Dispersion correction	-0.033603344	Eh

Report data

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