mandipropamid_CONF1_octanol

Title:	mandipropamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398858
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_CONF1_octanol
Cl	2.679289	-2.816781	0.849017
O	-3.323996	-0.612660	-1.221613
O	1.784951	0.983193	2.085086
O	-2.712087	1.118057	1.765840
O	3.464777	0.572041	0.194839
N	-2.705902	1.811666	-0.394777
C	-1.154989	3.677681	-0.856785
C	-2.429359	3.210683	-0.156882
C	0.067627	2.836133	-0.598085
C	-2.853694	-0.565807	0.099734
C	-2.769383	0.887271	0.564534
C	-1.472365	-1.163979	0.262091
C	0.342942	2.318366	0.672035
C	0.960814	2.573361	-1.621128
C	1.470901	1.550500	0.905026
C	2.382536	1.314213	-0.141470
C	2.118579	1.829537	-1.395529
C	-0.528105	-1.073053	-0.755092
C	-1.110355	-1.754692	1.467012
C	0.749789	-1.582939	-0.583692
C	0.169610	-2.251478	1.660016
C	1.089509	-2.165090	0.627340
C	-3.665783	-1.896774	-1.694469
C	4.522214	0.452039	-0.728167
C	0.902597	1.164649	3.173047
C	-4.824593	-2.459379	-1.003369
C	4.235828	-0.468773	-1.826587
C	-5.772071	-2.928191	-0.432630
C	4.018876	-1.227751	-2.731801
H	-0.975239	4.710653	-0.542540
H	-1.329065	3.721324	-1.934840
H	-2.365836	3.369625	0.917147
H	-3.266612	3.815733	-0.511481
H	-3.548843	-1.070567	0.783101
H	-2.774856	1.509359	-1.355128
H	-0.340618	2.519623	1.485973
H	0.770915	2.951910	-2.618215
H	2.791098	1.656222	-2.224945
H	-0.777101	-0.607565	-1.700595
H	-1.832585	-1.836031	2.270112
H	1.471655	-1.518733	-1.386642
H	0.438655	-2.708194	2.602995
H	-3.893385	-1.783258	-2.755961
H	-2.825378	-2.596521	-1.620981
H	4.814913	1.428113	-1.131295
H	5.373020	0.074932	-0.158200
H	-0.099738	0.782992	2.961870
H	1.320177	0.602559	4.005943
H	0.824924	2.215665	3.466009
H	-6.618147	-3.347220	0.064976
H	3.821867	-1.896207	-3.540027

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	1.732409
O2	C23	1.410447
O2	C10	1.403331
O3	C25	1.412492
O3	C15	1.346479
O4	C11	1.224615
O5	C24	1.408728
O5	C16	1.354684
N6	C8	1.445793
N6	H35	1.009167
N6	C11	1.333722
C7	C8	1.527079
C7	H31	1.092891
C7	H30	1.094573
C7	C9	1.506625
C8	H32	1.087583
C8	H33	1.092162
C9	C14	1.383275
C9	C13	1.398959
C10	C11	1.527934
C10	H34	1.097727
C10	C12	1.514014
C12	C19	1.389902
C12	C18	1.390883
C13	C15	1.384267
C13	H36	1.081783
C14	C17	1.394485
C14	H37	1.083302
C15	C16	1.407858
C16	C17	1.381266
C17	H38	1.081781
C18	H39	1.082892
C18	C20	1.386497
C19	H40	1.083144
C19	C21	1.386491
C20	H41	1.081638
C20	C22	1.385968
C21	C22	1.385676
C21	H42	1.081750
C23	H43	1.091537
C23	C26	1.461843
C23	H44	1.096051
C24	H46	1.091303
C24	C27	1.461656
C24	H45	1.095858
C25	H47	1.093130
C25	H48	1.088133
C25	H49	1.093844
C26	C28	1.201350
C27	C29	1.201053
C28	H50	1.067259
C29	H51	1.067181

Solvation input


CPCM Dielectric	-0.04441588Eh
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	-1705.52713693	Eh
Nuclear Repulsion	3037.72128205	Eh
Electronic Energy	-4743.24841898	Eh
One Electron Energy	-8375.72642995	Eh
Two Electron Energy	3632.47801097	Eh
Potential Energy	-3404.95698359	Eh
Kinetic Energy	1699.42984666	Eh
Virial Ratio	2.00358784
Dispersion correction	-0.035060053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74620	11.00677	-0.73943
y	15.17207	-14.65008	0.52199
z	-4.10589	2.13270	-1.97319
μ [Debye]			5.51794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52713693	Eh
Final Single Point Energy	-1705.56219698
CPCM Dielectric	-0.04441588	Eh
Nuclear Repulsion	3037.72128205	Eh
Dispersion correction	-0.035060053	Eh

Report data

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