mandipropamid_CONF152_octanol

Title:	mandipropamid_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398846
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_CONF152_octanol
Cl	2.264832	-2.892571	2.493150
O	-2.556792	-0.697188	-1.608275
O	2.552064	0.871291	1.641383
O	-2.834134	1.229871	1.333228
O	3.511487	0.759611	-0.740454
N	-2.481917	1.786750	-0.829178
C	-1.234406	3.691695	0.218064
C	-2.413987	3.220391	-0.640587
C	0.044824	2.957389	-0.074059
C	-2.580014	-0.564456	-0.210186
C	-2.647537	0.917379	0.164152
C	-1.363747	-1.172748	0.451220
C	0.698636	2.268989	0.949057
C	0.580539	2.911493	-1.350471
C	1.862580	1.554286	0.708783
C	2.381928	1.499815	-0.595555
C	1.737375	2.182588	-1.612181
C	-0.126454	-1.164283	-0.184518
C	-1.464155	-1.715325	1.726172
C	0.990750	-1.702756	0.434116
C	-0.352586	-2.244167	2.364200
C	0.867249	-2.234798	1.707144
C	-2.758344	-2.007070	-2.090820
C	3.938193	0.419187	-2.041259
C	2.060491	0.862019	2.965133
C	-4.132423	-2.466356	-1.896826
C	3.007974	-0.486885	-2.711174
C	-5.262761	-2.841887	-1.741833
C	2.247024	-1.250224	-3.241215
H	-1.478561	3.587029	1.274913
H	-1.112273	4.763650	0.039465
H	-3.345627	3.588044	-0.205432
H	-2.344355	3.651381	-1.637776
H	-3.484932	-1.024044	0.211372
H	-2.302637	1.425577	-1.752168
H	0.272848	2.294930	1.944185
H	0.099751	3.436782	-2.167081
H	2.116437	2.162864	-2.625376
H	-0.016189	-0.739101	-1.174540
H	-2.421290	-1.734660	2.232415
H	1.946537	-1.698679	-0.071724
H	-0.442083	-2.662143	3.357821
H	-2.527693	-1.983378	-3.157354
H	-2.066342	-2.722223	-1.631888
H	4.118609	1.303937	-2.660498
H	4.901948	-0.076357	-1.915178
H	2.033632	1.866372	3.397725
H	1.061746	0.422127	3.032611
H	2.749576	0.254003	3.547061
H	-6.266029	-3.180127	-1.607044
H	1.572858	-1.927505	-3.716710

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	1.733121
O2	C10	1.404568
O2	C23	1.410413
O3	C25	1.412106
O3	C15	1.345962
O4	C11	1.224422
O5	C24	1.410695
O5	C16	1.358235
N6	C8	1.447587
N6	H35	1.007223
N6	C11	1.330391
C7	H30	1.089723
C7	H31	1.093573
C7	C8	1.533239
C7	C9	1.503652
C8	H32	1.092008
C8	H33	1.088571
C9	C13	1.395755
C9	C14	1.385036
C10	H34	1.099004
C10	C11	1.529877
C10	C12	1.512211
C12	C18	1.391089
C12	C19	1.389235
C13	C15	1.386830
C13	H36	1.082704
C14	H37	1.083484
C14	C17	1.392144
C15	C16	1.404986
C16	C17	1.383892
C17	H38	1.081962
C18	H39	1.083089
C18	C20	1.385931
C19	H40	1.082942
C19	C21	1.386484
C20	H41	1.081397
C20	C22	1.385251
C21	H42	1.081664
C21	C22	1.385571
C23	H43	1.091447
C23	H44	1.095869
C23	C26	1.461735
C24	H46	1.091001
C24	C27	1.461184
C24	H45	1.094892
C25	H47	1.093884
C25	H48	1.093412
C25	H49	1.087732
C26	C28	1.201129
C27	C29	1.201114
C28	H50	1.067296
C29	H51	1.067382

Solvation input


CPCM Dielectric	-0.04515642Eh
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	-1705.52727179	Eh
Nuclear Repulsion	3025.61356077	Eh
Electronic Energy	-4731.14083256	Eh
One Electron Energy	-8350.99570307	Eh
Two Electron Energy	3619.85487051	Eh
Potential Energy	-3404.96844435	Eh
Kinetic Energy	1699.44117256	Eh
Virial Ratio	2.00358124
Dispersion correction	-0.034535150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65396	9.09495	-0.55901
y	14.26021	-14.08144	0.17877
z	-8.34503	6.24154	-2.10349
μ [Debye]			5.55085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52727179	Eh
Final Single Point Energy	-1705.56180694
CPCM Dielectric	-0.04515642	Eh
Nuclear Repulsion	3025.61356077	Eh
Dispersion correction	-0.034535150	Eh

Report data

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