mandipropamid_CONF93_octanol

Title:	mandipropamid_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398781
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_CONF93_octanol
Cl	2.762515	-2.826325	-1.396168
O	-3.535943	-0.674571	-0.573228
O	2.351833	0.744298	-1.927339
O	-1.831972	0.908688	2.044342
O	3.380444	0.602820	0.418272
N	-2.679720	1.732103	0.107576
C	-1.274950	3.718525	-0.380545
C	-2.465695	3.135429	0.382465
C	-0.001722	2.952981	-0.147340
C	-2.560015	-0.677629	0.435207
C	-2.332642	0.748133	0.940102
C	-1.232496	-1.235828	-0.038297
C	0.578503	2.218615	-1.183402
C	0.594573	2.918498	1.101154
C	1.719216	1.457827	-0.976491
C	2.287614	1.398946	0.308133
C	1.725941	2.141618	1.332399
C	-0.920220	-1.301354	-1.391799
C	-0.288101	-1.662908	0.889705
C	0.301547	-1.803046	-1.815051
C	0.944894	-2.146489	0.480771
C	1.229199	-2.213486	-0.873366
C	-4.142145	-1.924961	-0.816336
C	4.041343	0.520191	1.660586
C	1.911274	0.865272	-3.261927
C	-5.043942	-2.320175	0.264061
C	3.284529	-0.234328	2.657249
C	-5.789165	-2.639253	1.150651
C	2.672600	-0.869094	3.472965
H	-1.163245	4.760402	-0.067846
H	-1.504422	3.739358	-1.448588
H	-2.326762	3.259963	1.454756
H	-3.370250	3.683993	0.114310
H	-2.899272	-1.252551	1.306945
H	-3.080610	1.487033	-0.784698
H	0.122272	2.256420	-2.164690
H	0.175868	3.486743	1.922767
H	2.147117	2.131499	2.328716
H	-1.629922	-0.971597	-2.139375
H	-0.508698	-1.624496	1.949079
H	0.525029	-1.863979	-2.871585
H	1.670003	-2.472213	1.213828
H	-4.706783	-1.822383	-1.744840
H	-3.400610	-2.715126	-0.980367
H	4.985481	0.011278	1.460215
H	4.291353	1.512293	2.052484
H	2.014459	1.889596	-3.632766
H	2.547560	0.212825	-3.856794
H	0.873416	0.549019	-3.393589
H	-6.454860	-2.917413	1.937025
H	2.113190	-1.426362	4.191073

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	1.732037
O2	C10	1.403348
O2	C23	1.410694
O3	C15	1.346640
O3	C25	1.410621
O4	C11	1.223027
O5	C16	1.356549
O5	C24	1.409595
N6	C11	1.334826
N6	C8	1.445923
N6	H35	1.008427
C7	H30	1.093511
C7	C9	1.503846
C7	H31	1.092615
C7	C8	1.529725
C8	H33	1.091352
C8	H32	1.088402
C9	C13	1.396202
C9	C14	1.384014
C10	C11	1.529515
C10	H34	1.097979
C10	C12	1.515948
C12	C18	1.390603
C12	C19	1.391211
C13	H36	1.082821
C13	C15	1.386664
C14	C17	1.391765
C14	H37	1.083173
C15	C16	1.405988
C16	C17	1.384254
C17	H38	1.081730
C18	H39	1.082260
C18	C20	1.386922
C19	H40	1.082780
C19	C21	1.386129
C20	C22	1.384113
C20	H41	1.081629
C21	H42	1.081319
C21	C22	1.385282
C23	C26	1.461742
C23	H43	1.091539
C23	H44	1.095966
C24	C27	1.461302
C24	H45	1.091118
C24	H46	1.095607
C25	H49	1.092932
C25	H47	1.094262
C25	H48	1.088308
C26	C28	1.201337
C27	C29	1.201157
C28	H50	1.067196
C29	H51	1.067317

Solvation input


CPCM Dielectric	-0.05135468Eh
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	-1705.52657648	Eh
Nuclear Repulsion	3035.43954490	Eh
Electronic Energy	-4740.96612138	Eh
One Electron Energy	-8371.81226188	Eh
Two Electron Energy	3630.84614050	Eh
Potential Energy	-3404.96505456	Eh
Kinetic Energy	1699.43847809	Eh
Virial Ratio	2.00358242
Dispersion correction	-0.034357557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67680	11.11638	-1.56041
y	15.09953	-14.49946	0.60007
z	-1.01723	-0.53721	-1.55444
μ [Debye]			5.80247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52657648	Eh
Final Single Point Energy	-1705.56093404
CPCM Dielectric	-0.05135468	Eh
Nuclear Repulsion	3035.4395449	Eh
Dispersion correction	-0.034357557	Eh

Report data

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