mandipropamid_CONF2_octanol

Title:	mandipropamid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398836
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_CONF2_octanol
Cl	2.412343	-2.906790	1.021834
O	-3.451321	-0.388446	-1.058983
O	1.833573	0.988627	2.037285
O	-2.661650	1.361491	1.892380
O	3.382523	0.416790	0.080383
N	-2.719514	2.024230	-0.277137
C	-1.081248	3.783579	-0.837477
C	-2.350249	3.407442	-0.076304
C	0.100477	2.876148	-0.611656
C	-2.977683	-0.335706	0.261941
C	-2.786307	1.117840	0.698564
C	-1.638527	-1.020576	0.431149
C	0.406147	2.374403	0.658151
C	0.925360	2.533008	-1.667993
C	1.495417	1.543931	0.858272
C	2.336561	1.222294	-0.223796
C	2.044125	1.722691	-1.477529
C	-0.702355	-1.014425	-0.596894
C	-1.302134	-1.603086	1.646696
C	0.543049	-1.596997	-0.423250
C	-0.055022	-2.178569	1.839463
C	0.859113	-2.170840	0.798332
C	-4.292695	-1.478126	-1.356645
C	4.381809	0.201564	-0.889290
C	1.007156	1.231315	3.156648
C	-3.597375	-2.763508	-1.405005
C	3.982725	-0.741489	-1.931969
C	-3.034647	-3.823527	-1.460702
C	3.678102	-1.518395	-2.795745
H	-0.828260	4.810342	-0.554695
H	-1.298504	3.815584	-1.908114
H	-2.232051	3.579159	0.991148
H	-3.164059	4.056348	-0.407053
H	-3.705160	-0.776633	0.955784
H	-2.855197	1.713463	-1.227498
H	-0.223103	2.636568	1.498197
H	0.710469	2.898680	-2.664805
H	2.661855	1.484640	-2.333209
H	-0.933794	-0.562545	-1.552779
H	-2.019864	-1.619663	2.457708
H	1.260129	-1.596106	-1.233126
H	0.193316	-2.631277	2.790024
H	-5.115806	-1.544482	-0.634981
H	-4.738388	-1.269212	-2.331127
H	4.710444	1.143026	-1.343635
H	5.237333	-0.206985	-0.348916
H	0.997870	2.288452	3.437731
H	-0.021751	0.901657	2.990917
H	1.428017	0.657695	3.980056
H	-2.522908	-4.758668	-1.507641
H	3.403795	-2.205047	-3.565265

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	1.733234
O2	C10	1.404263
O2	C23	1.408515
O3	C25	1.412387
O3	C15	1.346397
O4	C11	1.224786
O5	C24	1.408957
O5	C16	1.354769
N6	C8	1.445671
N6	H35	1.009045
N6	C11	1.333415
C7	C8	1.526836
C7	H31	1.092926
C7	H30	1.094628
C7	C9	1.506951
C8	H32	1.087617
C8	H33	1.092136
C9	C14	1.383483
C9	C13	1.399140
C10	C11	1.529726
C10	C12	1.513611
C10	H34	1.097751
C12	C18	1.390442
C12	C19	1.389256
C13	C15	1.384284
C13	H36	1.081833
C14	C17	1.394462
C14	H37	1.083295
C15	C16	1.407780
C16	C17	1.381218
C17	H38	1.081872
C18	H39	1.082347
C18	C20	1.385848
C19	C21	1.386949
C19	H40	1.083121
C20	H41	1.081713
C20	C22	1.386166
C21	C22	1.385517
C21	H42	1.081750
C23	H43	1.096683
C23	H44	1.091743
C23	C26	1.462195
C24	H46	1.091255
C24	C27	1.461436
C24	H45	1.095802
C25	H48	1.093065
C25	H47	1.093907
C25	H49	1.088193
C26	C28	1.201418
C27	C29	1.201036
C28	H50	1.067037
C29	H51	1.067191

Solvation input


CPCM Dielectric	-0.04649070Eh
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	-1705.52585922	Eh
Nuclear Repulsion	3056.54936802	Eh
Electronic Energy	-4762.07522724	Eh
One Electron Energy	-8413.99304924	Eh
Two Electron Energy	3651.91782200	Eh
Potential Energy	-3404.95965199	Eh
Kinetic Energy	1699.43379277	Eh
Virial Ratio	2.00358476
Dispersion correction	-0.035463312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72587	10.40293	-1.32295
y	16.08731	-15.35046	0.73685
z	-4.25461	2.42236	-1.83225
μ [Debye]			6.04193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52585922	Eh
Final Single Point Energy	-1705.56132253
CPCM Dielectric	-0.0464907	Eh
Nuclear Repulsion	3056.54936802	Eh
Dispersion correction	-0.035463312	Eh

Report data

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