mandipropamid_CONF116_octanol

Title:	mandipropamid_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398856
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_CONF116_octanol
Cl	3.050477	-2.629713	1.401981
O	-2.973732	-1.692808	-1.180061
O	2.094580	0.935130	2.048940
O	-3.035764	0.876660	1.246986
O	3.513504	0.852068	-0.080012
N	-2.559799	0.999075	-0.962367
C	-1.623970	3.216844	-0.250405
C	-2.628600	2.437111	-1.105476
C	-0.247434	2.612578	-0.249505
C	-2.642754	-1.183705	0.089612
C	-2.786146	0.342799	0.174131
C	-1.211223	-1.544943	0.404130
C	0.268460	2.060784	0.925093
C	0.523451	2.560240	-1.398410
C	1.525238	1.478646	0.956829
C	2.296642	1.433119	-0.218043
C	1.787486	1.973572	-1.385475
C	-0.229738	-1.535131	-0.583040
C	-0.850313	-1.868029	1.706333
C	1.081663	-1.865264	-0.280778
C	0.459658	-2.195331	2.024389
C	1.415781	-2.195718	1.022938
C	-4.336285	-2.014708	-1.351357
C	4.398851	0.842919	-1.175198
C	1.399895	1.011948	3.275908
C	-5.234095	-0.862608	-1.279510
C	4.024624	-0.131792	-2.197282
C	-5.976158	0.079540	-1.209573
C	3.726955	-0.939913	-3.034685
H	-1.988770	3.296626	0.773075
H	-1.593580	4.235923	-0.645156
H	-3.639814	2.792421	-0.887834
H	-2.446170	2.641285	-2.159215
H	-3.293259	-1.605515	0.865943
H	-2.401963	0.458898	-1.797689
H	-0.335258	2.097929	1.822930
H	0.153636	2.981381	-2.325762
H	2.356973	1.955357	-2.305373
H	-0.470268	-1.277322	-1.606347
H	-1.599092	-1.879985	2.488955
H	1.832268	-1.863271	-1.059816
H	0.723279	-2.451813	3.041622
H	-4.421542	-2.484660	-2.332859
H	-4.654734	-2.756980	-0.609810
H	4.501426	1.837165	-1.623425
H	5.374972	0.577744	-0.766178
H	0.429270	0.510389	3.238717
H	2.021054	0.507864	4.013626
H	1.248969	2.047367	3.595174
H	-6.635908	0.915146	-1.138572
H	3.463148	-1.656729	-3.779731

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	1.733279
O2	C23	1.410501
O2	C10	1.407410
O3	C25	1.412069
O3	C15	1.346204
O4	C11	1.224065
O5	C24	1.408317
O5	C16	1.355517
N6	C11	1.331750
N6	H35	1.007207
N6	C8	1.446776
C7	H31	1.093286
C7	C9	1.503326
C7	H30	1.089475
C7	C8	1.532453
C8	H32	1.093694
C8	H33	1.088730
C9	C14	1.384553
C9	C13	1.396533
C10	C11	1.535552
C10	H34	1.097165
C10	C12	1.509535
C12	C18	1.392090
C12	C19	1.389379
C13	C15	1.385418
C13	H36	1.082574
C14	H37	1.083561
C14	C17	1.393604
C15	C16	1.406222
C16	C17	1.383556
C17	H38	1.082063
C18	C20	1.385685
C18	H39	1.082348
C19	H40	1.083194
C19	C21	1.387195
C20	C22	1.385825
C20	H41	1.081810
C21	C22	1.384585
C21	H42	1.081685
C23	H44	1.096480
C23	C26	1.462381
C23	H43	1.091545
C24	H45	1.095424
C24	H46	1.091067
C24	C27	1.461083
C25	H49	1.093984
C25	H48	1.088194
C25	H47	1.093187
C26	C28	1.201329
C27	C29	1.201212
C28	H50	1.067028
C29	H51	1.067011

Solvation input


CPCM Dielectric	-0.04858176Eh
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	-1705.52546361	Eh
Nuclear Repulsion	3035.01037928	Eh
Electronic Energy	-4740.53584289	Eh
One Electron Energy	-8370.71781935	Eh
Two Electron Energy	3630.18197647	Eh
Potential Energy	-3404.96137793	Eh
Kinetic Energy	1699.43591433	Eh
Virial Ratio	2.00358328
Dispersion correction	-0.035075372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.60107	13.52895	-1.07212
y	14.13870	-13.89991	0.23879
z	-5.03767	3.28233	-1.75534
μ [Debye]			5.26322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52546361	Eh
Final Single Point Energy	-1705.56053898
CPCM Dielectric	-0.04858176	Eh
Nuclear Repulsion	3035.01037928	Eh
Dispersion correction	-0.035075372	Eh

Report data

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