mandipropamid_CONF249_octanol

Title:	mandipropamid_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398822
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_CONF249_octanol
Cl	2.660857	-3.050766	0.804719
O	-3.354022	-1.200370	-1.119689
O	2.019963	0.729736	2.095620
O	-2.934365	1.484097	1.105502
O	3.400267	0.161241	0.015126
N	-2.500576	1.421890	-1.113593
C	-1.168538	3.459409	-0.491968
C	-2.304469	2.842049	-1.316252
C	0.057154	2.592622	-0.407118
C	-2.816924	-0.674867	0.069794
C	-2.766245	0.860460	0.066660
C	-1.423696	-1.227070	0.243373
C	0.453012	2.071306	0.826598
C	0.803618	2.273825	-1.528687
C	1.573494	1.265127	0.943174
C	2.326598	0.956929	-0.203175
C	1.930575	1.460727	-1.429777
C	-0.588688	-1.438857	-0.849869
C	-0.956626	-1.537655	1.514939
C	0.672933	-1.987373	-0.680630
C	0.306426	-2.080595	1.699433
C	1.106871	-2.314749	0.593958
C	-4.746458	-1.021272	-1.264722
C	4.171381	-0.260953	-1.084549
C	1.292499	0.984383	3.278233
C	-5.511209	-1.838249	-0.324337
C	5.013557	0.806950	-1.620645
C	-6.131601	-2.508120	0.457063
C	5.711757	1.681974	-2.055808
H	-1.520429	3.687973	0.513408
H	-0.925511	4.419784	-0.954538
H	-3.230681	3.384847	-1.113070
H	-2.097830	2.965483	-2.377813
H	-3.420482	-0.963151	0.939393
H	-2.353548	0.816853	-1.905971
H	-0.135244	2.311615	1.702835
H	0.525152	2.662692	-2.500959
H	2.488795	1.240695	-2.329984
H	-0.912704	-1.196651	-1.853736
H	-1.591282	-1.377787	2.377939
H	1.304159	-2.164822	-1.541162
H	0.650743	-2.328243	2.694561
H	-5.043510	0.028682	-1.153944
H	-4.992011	-1.311137	-2.288031
H	4.804539	-1.067924	-0.713504
H	3.548289	-0.684379	-1.880022
H	1.788469	0.428267	4.071327
H	1.297194	2.046178	3.541590
H	0.255673	0.643656	3.210659
H	-6.681988	-3.106155	1.148541
H	6.331012	2.461434	-2.440554

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	1.732343
O2	C10	1.406946
O2	C23	1.411378
O3	C15	1.346889
O3	C25	1.411603
O4	C11	1.223266
O5	C24	1.407888
O5	C16	1.354083
N6	H35	1.007745
N6	C8	1.447888
N6	C11	1.333709
C7	C9	1.503609
C7	H31	1.093322
C7	H30	1.089426
C7	C8	1.533270
C8	H33	1.088507
C8	H32	1.092603
C9	C13	1.396613
C9	C14	1.384470
C10	C11	1.536166
C10	C12	1.508689
C10	H34	1.097084
C12	C19	1.389783
C12	C18	1.391859
C13	C15	1.385278
C13	H36	1.082398
C14	C17	1.393178
C14	H37	1.083547
C15	C16	1.405798
C16	C17	1.383907
C17	H38	1.081849
C18	H39	1.082312
C18	C20	1.386073
C19	H40	1.083104
C19	C21	1.387127
C20	C22	1.385659
C20	H41	1.081873
C21	C22	1.384780
C21	H42	1.081741
C23	H44	1.091549
C23	C26	1.461718
C23	H43	1.096775
C24	H46	1.095587
C24	H45	1.090764
C24	C27	1.461874
C25	H48	1.093978
C25	H47	1.088232
C25	H49	1.093467
C26	C28	1.201748
C27	C29	1.201048
C28	H50	1.067105
C29	H51	1.067269

Solvation input


CPCM Dielectric	-0.04938542Eh
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	-1705.52446647	Eh
Nuclear Repulsion	3019.70528429	Eh
Electronic Energy	-4725.22975076	Eh
One Electron Energy	-8339.19762348	Eh
Two Electron Energy	3613.96787272	Eh
Potential Energy	-3404.96045191	Eh
Kinetic Energy	1699.43598544	Eh
Virial Ratio	2.00358265
Dispersion correction	-0.034838595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.87118	11.77414	-1.09704
y	16.40885	-16.03369	0.37516
z	-3.76890	1.92745	-1.84145
μ [Debye]			5.53106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52446647	Eh
Final Single Point Energy	-1705.55930507
CPCM Dielectric	-0.04938542	Eh
Nuclear Repulsion	3019.70528429	Eh
Dispersion correction	-0.034838595	Eh

Report data

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