mandipropamid_CONF99_octanol

Title:	mandipropamid_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398778
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_CONF99_octanol
Cl	2.832609	-2.983292	0.887399
O	-3.431636	-1.207783	-0.375901
O	2.005528	1.315398	1.817790
O	-2.477832	1.243878	2.005304
O	3.341134	0.239275	-0.078036
N	-2.799212	1.412258	-0.236788
C	-1.378824	3.111822	-1.318018
C	-2.548302	2.828553	-0.376959
C	-0.126297	2.333601	-1.011433
C	-2.770697	-0.788617	0.787529
C	-2.683289	0.739088	0.909103
C	-1.359701	-1.328967	0.785512
C	0.354022	2.225172	0.298228
C	0.578275	1.708134	-2.023618
C	1.499975	1.503263	0.583679
C	2.223711	0.899818	-0.462965
C	1.753724	1.005827	-1.757332
C	-0.674371	-1.450590	1.990513
C	-0.713723	-1.682043	-0.394043
C	0.623747	-1.933545	2.028770
C	0.580855	-2.180851	-0.367970
C	1.236633	-2.310120	0.844393
C	-4.841177	-1.179208	-0.261238
C	4.158943	-0.348966	-1.062440
C	1.294063	1.839795	2.919345
C	-5.415997	-1.480400	-1.563332
C	4.881288	0.644056	-1.855685
C	-5.907987	-1.729040	-2.630110
C	5.494203	1.452324	-2.498940
H	-1.181178	4.187374	-1.278833
H	-1.683079	2.899877	-2.345927
H	-2.361854	3.240749	0.612366
H	-3.442225	3.325203	-0.760129
H	-3.286935	-1.150755	1.686278
H	-2.946387	0.880557	-1.082709
H	-0.186661	2.709454	1.100676
H	0.224451	1.764541	-3.045865
H	2.277233	0.543062	-2.583364
H	-1.159409	-1.182511	2.920583
H	-1.209455	-1.589689	-1.350847
H	1.138394	-2.032011	2.974960
H	1.064705	-2.471515	-1.290773
H	-5.185304	-1.915486	0.475045
H	-5.205840	-0.200250	0.073263
H	4.875945	-0.968611	-0.522679
H	3.592968	-1.017532	-1.720147
H	1.254972	2.932648	2.899710
H	0.273483	1.451666	2.974903
H	1.834040	1.528858	3.811411
H	-6.341205	-1.950991	-3.580159
H	6.038477	2.172887	-3.067372

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	1.732671
O2	C10	1.402180
O2	C23	1.414486
O3	C15	1.346814
O3	C25	1.412302
O4	C11	1.224207
O5	C16	1.353928
O5	C24	1.408506
N6	C11	1.334040
N6	C8	1.445163
N6	H35	1.009925
C7	C9	1.506136
C7	H31	1.092744
C7	H30	1.094263
C7	C8	1.527584
C8	H33	1.092053
C8	H32	1.087857
C9	C13	1.399169
C9	C14	1.382805
C10	C11	1.535025
C10	C12	1.510924
C10	H34	1.097905
C12	C18	1.391581
C12	C19	1.390432
C13	C15	1.384140
C13	H36	1.082030
C14	C17	1.394928
C14	H37	1.083218
C15	C16	1.408334
C16	C17	1.381127
C17	H38	1.081916
C18	H39	1.082663
C18	C20	1.385576
C19	H40	1.081551
C19	C21	1.387596
C20	C22	1.385708
C20	H41	1.081588
C21	C22	1.384406
C21	H42	1.081740
C23	H43	1.096650
C23	C26	1.454848
C23	H44	1.096918
C24	C27	1.461887
C24	H45	1.090593
C24	H46	1.095393
C25	H49	1.088135
C25	H47	1.093728
C25	H48	1.093304
C26	C28	1.200788
C27	C29	1.201141
C28	H50	1.067489
C29	H51	1.067033

Solvation input


CPCM Dielectric	-0.04767649Eh
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	-1705.52725905	Eh
Nuclear Repulsion	3009.40472045	Eh
Electronic Energy	-4714.93197950	Eh
One Electron Energy	-8318.62615161	Eh
Two Electron Energy	3603.69417211	Eh
Potential Energy	-3404.95065743	Eh
Kinetic Energy	1699.42339838	Eh
Virial Ratio	2.00359172
Dispersion correction	-0.034046786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.51430	12.69276	-1.82154
y	16.41153	-16.02618	0.38535
z	-4.12612	2.66949	-1.45664
μ [Debye]			6.00871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52725905	Eh
Final Single Point Energy	-1705.56130584
CPCM Dielectric	-0.04767649	Eh
Nuclear Repulsion	3009.40472045	Eh
Dispersion correction	-0.034046786	Eh

Report data

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