mandipropamid_CONF191_octanol

Title:	mandipropamid_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398839
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_CONF191_octanol
Cl	-2.638281	-5.863786	-2.416725
O	-1.323851	-0.305191	1.089274
O	1.461307	2.731732	2.997750
O	-0.360133	0.386449	-2.229137
O	3.495341	2.297641	1.478324
N	-1.850156	1.389806	-0.841891
C	-1.432629	3.820607	-0.839832
C	-2.012161	2.615289	-1.591986
C	-0.081908	3.513541	-0.256089
C	-0.708034	-0.644603	-0.125693
C	-0.961006	0.446900	-1.165383
C	-1.190703	-1.967558	-0.674999
C	0.048665	3.320846	1.120180
C	1.026414	3.314319	-1.062185
C	1.255029	2.931374	1.682169
C	2.361629	2.702640	0.848195
C	2.239258	2.905814	-0.514936
C	-2.511995	-2.367889	-0.505454
C	-0.326936	-2.782130	-1.395959
C	-2.961974	-3.567148	-1.035332
C	-0.763951	-3.980715	-1.939328
C	-2.082082	-4.363224	-1.751741
C	-0.897575	-1.059081	2.203417
C	4.476969	1.620488	0.721881
C	0.353728	2.818545	3.868324
C	0.486310	-0.772110	2.575677
C	3.987072	0.349398	0.195049
C	1.626488	-0.526216	2.863723
C	3.559145	-0.697335	-0.210552
H	-2.117927	4.117034	-0.042633
H	-1.383127	4.660993	-1.536478
H	-3.070946	2.782761	-1.797773
H	-1.516797	2.494116	-2.552776
H	0.385075	-0.680094	-0.010637
H	-2.241820	1.364564	0.087837
H	-0.819182	3.474021	1.749282
H	0.955923	3.453589	-2.134051
H	3.078970	2.742486	-1.177710
H	-3.208298	-1.750665	0.048131
H	0.706052	-2.487719	-1.533907
H	-3.989817	-3.872435	-0.892120
H	-0.080372	-4.606946	-2.496605
H	-1.560269	-0.792549	3.028540
H	-1.017277	-2.135583	2.035096
H	4.873983	2.240778	-0.087840
H	5.303893	1.437596	1.409463
H	0.719113	2.559977	4.860059
H	-0.062747	3.829319	3.903924
H	-0.441312	2.118468	3.595564
H	2.639096	-0.328982	3.132149
H	3.185912	-1.631308	-0.566287

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	1.732988
O2	C10	1.403772
O2	C23	1.411161
O3	C15	1.346537
O3	C25	1.411441
O4	C11	1.223223
O5	C16	1.358819
O5	C24	1.412210
N6	H35	1.009174
N6	C8	1.445924
N6	C11	1.335779
C7	H30	1.092258
C7	H31	1.092710
C7	C8	1.534400
C7	C9	1.503161
C8	H32	1.091522
C8	H33	1.087743
C9	C13	1.395814
C9	C14	1.384867
C10	C12	1.511594
C10	C11	1.528505
C10	H34	1.099720
C12	C19	1.389030
C12	C18	1.390979
C13	C15	1.386663
C13	H36	1.082770
C14	C17	1.391887
C14	H37	1.083172
C15	C16	1.404420
C16	C17	1.383611
C17	H38	1.082156
C18	H39	1.082709
C18	C20	1.386172
C19	H40	1.082946
C19	C21	1.386664
C20	C22	1.386070
C20	H41	1.081744
C21	C22	1.385269
C21	H42	1.081667
C23	H44	1.096137
C23	H43	1.091343
C23	C26	1.461529
C24	C27	1.460555
C24	H46	1.090881
C24	H45	1.094545
C25	H47	1.088073
C25	H48	1.093793
C25	H49	1.093890
C26	C28	1.201433
C27	C29	1.201367
C28	H50	1.065987
C29	H51	1.066844

Solvation input


CPCM Dielectric	-0.05007925Eh
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	-1705.52715088	Eh
Nuclear Repulsion	2931.73594243	Eh
Electronic Energy	-4637.26309331	Eh
One Electron Energy	-8163.20584252	Eh
Two Electron Energy	3525.94274921	Eh
Potential Energy	-3404.97362545	Eh
Kinetic Energy	1699.44647457	Eh
Virial Ratio	2.00357803
Dispersion correction	-0.032309805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93475	-4.90247	-0.96772
y	25.57401	-24.66355	0.91046
z	11.69837	-9.97065	1.72772
μ [Debye]			5.53997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52715088	Eh
Final Single Point Energy	-1705.55946069
CPCM Dielectric	-0.05007925	Eh
Nuclear Repulsion	2931.73594243	Eh
Dispersion correction	-0.032309805	Eh

Report data

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