mandipropamid_CONF376_octanol

Title:	mandipropamid_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398808
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_CONF376_octanol
Cl	2.163690	-2.904027	2.396805
O	-3.320576	-0.752687	-0.794016
O	2.515615	0.609609	1.453525
O	-2.732308	1.695717	1.657356
O	3.176677	-0.060056	-0.932455
N	-2.638842	1.762814	-0.600654
C	-1.032800	3.637280	-0.139408
C	-2.367351	3.178684	-0.738465
C	0.100895	2.685342	-0.400646
C	-2.962952	-0.377139	0.508385
C	-2.773489	1.139979	0.567266
C	-1.680386	-1.034231	0.972906
C	0.776734	2.103145	0.673329
C	0.482219	2.341708	-1.686310
C	1.813857	1.206015	0.472509
C	2.178166	0.853681	-0.838624
C	1.511275	1.428919	-1.906073
C	-0.680895	-1.367265	0.064633
C	-1.473406	-1.280400	2.324460
C	0.501378	-1.949607	0.494454
C	-0.290980	-1.850737	2.770480
C	0.686450	-2.184454	1.847142
C	-3.783960	-2.082142	-0.904286
C	3.558891	-0.521502	-2.207988
C	2.172822	0.895952	2.792718
C	-4.013248	-2.368466	-2.312198
C	4.320754	0.472275	-2.960837
C	-4.203300	-2.615847	-3.471544
C	4.962427	1.273353	-3.584582
H	-1.138272	3.788716	0.934513
H	-0.812946	4.620490	-0.564779
H	-3.178390	3.763834	-0.299422
H	-2.381042	3.381600	-1.807890
H	-3.766567	-0.616746	1.218430
H	-2.657834	1.210217	-1.442523
H	0.472873	2.365701	1.678770
H	-0.016483	2.779568	-2.542826
H	1.775053	1.186881	-2.926993
H	-0.812398	-1.182877	-0.994252
H	-2.242829	-1.033536	3.045399
H	1.266881	-2.214409	-0.222229
H	-0.140645	-2.035646	3.825593
H	-3.057989	-2.800773	-0.505956
H	-4.713482	-2.219386	-0.338057
H	4.182660	-1.399206	-2.031878
H	2.695330	-0.857355	-2.792915
H	1.133783	0.641877	3.018035
H	2.822853	0.286035	3.416343
H	2.339876	1.948294	3.040912
H	-4.365263	-2.824875	-4.505429
H	5.521524	2.005556	-4.123354

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	1.732672
O2	C10	1.401849
O2	C23	1.412209
O3	C15	1.345569
O3	C25	1.411714
O4	C11	1.224270
O5	C16	1.356740
O5	C24	1.409257
N6	H35	1.007208
N6	C8	1.448236
N6	C11	1.330447
C7	H30	1.089662
C7	H31	1.093608
C7	C8	1.533038
C7	C9	1.503228
C8	H33	1.088592
C8	H32	1.092220
C9	C13	1.396114
C9	C14	1.384350
C10	C11	1.530036
C10	H34	1.098805
C10	C12	1.514109
C12	C19	1.389294
C12	C18	1.390990
C13	C15	1.385927
C13	H36	1.082672
C14	H37	1.083533
C14	C17	1.392995
C15	C16	1.405678
C16	C17	1.383868
C17	H38	1.081868
C18	H39	1.082834
C18	C20	1.386231
C19	C21	1.386488
C19	H40	1.082916
C20	C22	1.385341
C20	H41	1.081550
C21	H42	1.081691
C21	C22	1.385384
C23	H44	1.097024
C23	H43	1.096417
C23	C26	1.454913
C24	C27	1.461099
C24	H45	1.091085
C24	H46	1.095753
C25	H49	1.094043
C25	H48	1.087864
C25	H47	1.093126
C26	C28	1.200583
C27	C29	1.201053
C28	H50	1.067166
C29	H51	1.067233

Solvation input


CPCM Dielectric	-0.04750426Eh
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	-1705.52646991	Eh
Nuclear Repulsion	2991.31690244	Eh
Electronic Energy	-4696.84337236	Eh
One Electron Energy	-8282.18089240	Eh
Two Electron Energy	3585.33752005	Eh
Potential Energy	-3404.96755161	Eh
Kinetic Energy	1699.44108170	Eh
Virial Ratio	2.00358082
Dispersion correction	-0.033250972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58167	8.45794	-1.12373
y	14.07741	-14.36472	-0.28731
z	-7.89669	6.26168	-1.63502
μ [Debye]			5.09540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52646991	Eh
Final Single Point Energy	-1705.55972089
CPCM Dielectric	-0.04750426	Eh
Nuclear Repulsion	2991.31690244	Eh
Dispersion correction	-0.033250972	Eh

Report data

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