mandipropamid_CONF80_octanol

Title:	mandipropamid_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398788
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_CONF80_octanol
Cl	2.947271	-3.153662	0.490924
O	-3.377526	-1.281087	-0.348251
O	2.003552	-0.272593	-2.237806
O	-2.196149	1.192213	1.906939
O	3.233227	0.257531	-0.056012
N	-2.794601	1.339496	-0.275556
C	-1.471358	3.117206	-1.358482
C	-2.633102	2.766112	-0.427858
C	-0.198745	2.406001	-0.988762
C	-2.619507	-0.855072	0.753747
C	-2.529028	0.674455	0.848865
C	-1.217105	-1.421814	0.657399
C	0.303344	1.401326	-1.818969
C	0.474453	2.689870	0.186847
C	1.454666	0.703782	-1.490344
C	2.126455	1.001577	-0.291406
C	1.628306	1.991898	0.536425
C	-0.366831	-1.339314	1.757191
C	-0.751570	-2.032575	-0.501181
C	0.916813	-1.857097	1.708036
C	0.529541	-2.564997	-0.559559
C	1.354791	-2.472424	0.546489
C	-4.721439	-1.603681	-0.069454
C	3.952832	0.459231	1.137193
C	1.354485	-0.641698	-3.435135
C	-5.524151	-0.456172	0.348541
C	4.720779	1.703158	1.127763
C	-6.180630	0.486303	0.700250
C	5.355510	2.722723	1.110883
H	-1.335788	4.201472	-1.329103
H	-1.744314	2.868324	-2.386738
H	-2.475025	3.199517	0.557413
H	-3.557721	3.194365	-0.820267
H	-3.066509	-1.199452	1.695020
H	-3.054428	0.806444	-1.091267
H	-0.227209	1.173402	-2.735022
H	0.111486	3.462731	0.853498
H	2.122305	2.245970	1.464641
H	-0.705864	-0.879885	2.675903
H	-1.382117	-2.120165	-1.374778
H	1.560325	-1.790868	2.574781
H	0.870378	-3.050075	-1.464367
H	-5.133928	-2.023495	-0.988361
H	-4.783540	-2.383587	0.698234
H	3.300682	0.426845	2.016743
H	4.636983	-0.386436	1.218660
H	1.931934	-1.460292	-3.860096
H	0.331848	-0.988997	-3.263574
H	1.329938	0.178921	-4.158303
H	-6.762167	1.323702	1.014565
H	5.916586	3.630393	1.095031

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	1.732964
O2	C23	1.409928
O2	C10	1.403738
O3	C25	1.411072
O3	C15	1.346582
O4	C11	1.224092
O5	C16	1.354237
O5	C24	1.407925
N6	C8	1.443784
N6	C11	1.333091
N6	H35	1.008483
C7	C9	1.504011
C7	C8	1.529371
C7	H30	1.093103
C7	H31	1.092592
C8	H32	1.087928
C8	H33	1.091928
C9	C14	1.384136
C9	C13	1.396678
C10	C12	1.515655
C10	H34	1.097453
C10	C11	1.535150
C12	C18	1.392593
C12	C19	1.389985
C13	C15	1.385678
C13	H36	1.082861
C14	H37	1.083274
C14	C17	1.393107
C15	C16	1.406213
C16	C17	1.383543
C17	H38	1.081745
C18	H39	1.081689
C18	C20	1.385012
C19	H40	1.080941
C19	C21	1.388570
C20	H41	1.081546
C20	C22	1.385512
C21	C22	1.383094
C21	H42	1.081734
C23	C26	1.461452
C23	H43	1.091229
C23	H44	1.096109
C24	C27	1.461912
C24	H45	1.095425
C24	H46	1.090803
C25	H47	1.088180
C25	H48	1.093543
C25	H49	1.094070
C26	C28	1.201217
C27	C29	1.201117
C28	H50	1.066872
C29	H51	1.067203

Solvation input


CPCM Dielectric	-0.05036362Eh
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	-1705.52612435	Eh
Nuclear Repulsion	3027.83458615	Eh
Electronic Energy	-4733.36071050	Eh
One Electron Energy	-8356.09013286	Eh
Two Electron Energy	3622.72942236	Eh
Potential Energy	-3404.97159734	Eh
Kinetic Energy	1699.44547298	Eh
Virial Ratio	2.00357802
Dispersion correction	-0.034531282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.30570	13.20182	-2.10388
y	14.09678	-14.06910	0.02768
z	-7.80192	6.33288	-1.46904
μ [Debye]			6.52265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52612435	Eh
Final Single Point Energy	-1705.56065564
CPCM Dielectric	-0.05036362	Eh
Nuclear Repulsion	3027.83458615	Eh
Dispersion correction	-0.034531282	Eh

Report data

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