mandipropamid_CONF200_octanol

Title:	mandipropamid_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398835
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_CONF200_octanol
Cl	3.084160	-2.974367	-1.245295
O	-3.380362	-1.561216	-0.575885
O	2.763731	0.765891	-1.502075
O	-1.954344	0.671225	1.768305
O	3.573430	1.690811	0.886741
N	-2.688675	1.053640	-0.344204
C	-1.546840	3.133481	-1.056060
C	-2.706559	2.496687	-0.293070
C	-0.196448	2.730472	-0.531144
C	-2.437006	-1.238454	0.411901
C	-2.353204	0.271369	0.683113
C	-1.068449	-1.710848	-0.022738
C	0.633550	1.902659	-1.285057
C	0.240844	3.173408	0.710588
C	1.891725	1.530935	-0.820787
C	2.317004	1.986805	0.433848
C	1.486966	2.795040	1.188968
C	-0.789613	-2.028642	-1.346594
C	-0.048860	-1.801563	0.920200
C	0.484156	-2.427998	-1.726051
C	1.226786	-2.196284	0.553591
C	1.485775	-2.498035	-0.773445
C	-4.677696	-1.835248	-0.095378
C	3.749637	0.392935	1.432692
C	2.463729	0.423900	-2.839351
C	-5.338749	-0.680607	0.510959
C	2.933069	0.170395	2.621356
C	-5.880941	0.261082	1.023381
C	2.247010	-0.005611	3.592400
H	-1.665573	4.218264	-0.989617
H	-1.627631	2.877145	-2.114987
H	-2.692872	2.809890	0.749762
H	-3.649920	2.845679	-0.717016
H	-2.688418	-1.715623	1.367990
H	-3.031702	0.613687	-1.184258
H	0.287385	1.565103	-2.254018
H	-0.386558	3.821083	1.310909
H	1.835500	3.150983	2.150654
H	-1.558810	-1.978617	-2.104784
H	-0.243822	-1.570712	1.959700
H	0.685364	-2.679409	-2.758674
H	2.004350	-2.271809	1.301303
H	-5.257951	-2.180408	-0.953005
H	-4.655981	-2.655664	0.631885
H	3.539710	-0.389052	0.696906
H	4.807017	0.313396	1.691140
H	1.567555	-0.195430	-2.919356
H	2.336681	1.311522	-3.465350
H	3.312888	-0.144911	-3.211420
H	-6.361510	1.100235	1.474649
H	1.635969	-0.170804	4.451568

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	1.733312
O2	C10	1.403502
O2	C23	1.410339
O3	C25	1.412539
O3	C15	1.345303
O4	C11	1.223362
O5	C16	1.367966
O5	C24	1.419011
N6	C11	1.334117
N6	C8	1.444063
N6	H35	1.008423
C7	H31	1.092503
C7	C9	1.503832
C7	H30	1.093282
C7	C8	1.527288
C8	H32	1.088936
C8	H33	1.091538
C9	C13	1.393756
C9	C14	1.388998
C10	C11	1.536276
C10	H34	1.097727
C10	C12	1.511627
C12	C19	1.391734
C12	C18	1.389726
C13	H36	1.082894
C13	C15	1.391664
C14	C17	1.387382
C14	H37	1.083283
C15	C16	1.400996
C16	C17	1.382900
C17	H38	1.083056
C18	H39	1.081212
C18	C20	1.387790
C19	C21	1.384731
C19	H40	1.082526
C20	C22	1.384053
C20	H41	1.081666
C21	H42	1.081380
C21	C22	1.385335
C23	H43	1.091492
C23	H44	1.096570
C23	C26	1.462133
C24	H46	1.091409
C24	C27	1.459188
C24	H45	1.094054
C25	H48	1.093567
C25	H47	1.092290
C25	H49	1.087682
C26	C28	1.201385
C27	C29	1.201907
C28	H50	1.067130
C29	H51	1.067160

Solvation input


CPCM Dielectric	-0.04943026Eh
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	-1705.52544372	Eh
Nuclear Repulsion	3023.48621418	Eh
Electronic Energy	-4729.01165790	Eh
One Electron Energy	-8347.21326980	Eh
Two Electron Energy	3618.20161190	Eh
Potential Energy	-3404.97004118	Eh
Kinetic Energy	1699.44459746	Eh
Virial Ratio	2.00357814
Dispersion correction	-0.034697341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.45967	12.92202	-2.53765
y	12.09731	-12.61709	-0.51978
z	-2.66579	0.75958	-1.90621
μ [Debye]			8.17475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52544372	Eh
Final Single Point Energy	-1705.56014106
CPCM Dielectric	-0.04943026	Eh
Nuclear Repulsion	3023.48621418	Eh
Dispersion correction	-0.034697341	Eh

Report data

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