mandipropamid_CONF399_water

Title:	mandipropamid_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398735
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_CONF399_water
Cl	2.039114	-2.855849	2.768672
O	-3.137200	-0.724898	-0.906737
O	2.602479	0.572978	1.326845
O	-2.744545	1.646006	1.676504
O	3.119268	-0.088504	-1.099643
N	-2.662461	1.820324	-0.576357
C	-1.014321	3.632607	-0.040835
C	-2.368214	3.237451	-0.639134
C	0.093860	2.672435	-0.373941
C	-2.922208	-0.376297	0.436411
C	-2.769969	1.138637	0.558279
C	-1.684189	-1.028355	1.012621
C	0.827204	2.079963	0.655656
C	0.396335	2.332970	-1.682117
C	1.847110	1.180730	0.388039
C	2.132070	0.834383	-0.942998
C	1.405595	1.416436	-1.967147
C	-0.586651	-1.305279	0.204425
C	-1.617871	-1.324090	2.368718
C	0.555960	-1.881413	0.737169
C	-0.475661	-1.885597	2.918822
C	0.602557	-2.161398	2.092907
C	-3.610176	-2.047143	-1.075418
C	3.436440	-0.530267	-2.402981
C	2.313235	0.835956	2.686485
C	-3.709348	-2.321658	-2.500487
C	4.180682	0.465977	-3.169257
C	-3.785483	-2.564569	-3.673934
C	4.808727	1.267911	-3.805610
H	-1.096569	3.725736	1.041894
H	-0.779897	4.633080	-0.413841
H	-3.159154	3.808142	-0.149946
H	-2.401619	3.503046	-1.693470
H	-3.790978	-0.649140	1.051709
H	-2.633828	1.300589	-1.438995
H	0.583033	2.335972	1.678792
H	-0.152923	2.774875	-2.504645
H	1.603300	1.173277	-3.002446
H	-0.608827	-1.077983	-0.853841
H	-2.467252	-1.124521	3.009927
H	1.401612	-2.100071	0.099755
H	-0.433061	-2.107600	3.976422
H	-2.936193	-2.778594	-0.615152
H	-4.591526	-2.170835	-0.602055
H	4.054872	-1.418905	-2.271855
H	2.542958	-0.842132	-2.953552
H	1.290004	0.555425	2.949523
H	3.002990	0.233050	3.271908
H	2.467257	1.888395	2.938414
H	-3.853100	-2.778469	-4.717344
H	5.365042	1.982412	-4.370470

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	1.732806
O2	C10	1.404205
O2	C23	1.414387
O3	C15	1.349556
O3	C25	1.414723
O4	C11	1.228209
O5	C16	1.360448
O5	C24	1.412247
N6	H35	1.007516
N6	C8	1.448714
N6	C11	1.328026
C7	H30	1.089835
C7	H31	1.093176
C7	C8	1.532037
C7	C9	1.503647
C8	H33	1.087787
C8	H32	1.091137
C9	C13	1.396025
C9	C14	1.384938
C10	C11	1.527434
C10	H34	1.098998
C10	C12	1.513238
C12	C19	1.389553
C12	C18	1.390848
C13	C15	1.385802
C13	H36	1.082574
C14	H37	1.083290
C14	C17	1.392797
C15	C16	1.404570
C16	C17	1.383992
C17	H38	1.081692
C18	H39	1.082627
C18	C20	1.386112
C19	C21	1.386560
C19	H40	1.082786
C20	C22	1.385131
C20	H41	1.081312
C21	H42	1.081489
C21	C22	1.385913
C23	H44	1.096549
C23	H43	1.095955
C23	C26	1.454653
C24	C27	1.460677
C24	H45	1.090564
C24	H46	1.094851
C25	H49	1.093078
C25	H48	1.087188
C25	H47	1.093109
C26	C28	1.200742
C27	C29	1.201034
C28	H50	1.067253
C29	H51	1.067270

Solvation input


CPCM Dielectric	-0.05732032Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51828739	Eh
Nuclear Repulsion	2988.37850523	Eh
Electronic Energy	-4693.89679262	Eh
One Electron Energy	-8276.46948336	Eh
Two Electron Energy	3582.57269074	Eh
Potential Energy	-3404.95390203	Eh
Kinetic Energy	1699.43561464	Eh
Virial Ratio	2.00357923
Dispersion correction	-0.033118932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05485	7.81143	-1.24341
y	13.97509	-14.19554	-0.22045
z	-9.01221	7.14366	-1.86855
μ [Debye]			5.73240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51828739	Eh
Final Single Point Energy	-1705.55140632
CPCM Dielectric	-0.05732032	Eh
Nuclear Repulsion	2988.37850523	Eh
Dispersion correction	-0.033118932	Eh

Report data

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