mandipropamid_CONF65_octanol

Title:	mandipropamid_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398793
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_CONF65_octanol
Cl	2.671840	-2.813744	0.328504
O	-3.471618	-0.504705	-1.076949
O	1.936188	0.981934	1.840882
O	-2.590274	1.016372	1.963647
O	3.295181	0.543182	-0.283859
N	-2.855474	1.863061	-0.124562
C	-1.354264	3.756591	-0.613921
C	-2.553539	3.243052	0.179965
C	-0.128991	2.882781	-0.548939
C	-2.903194	-0.546032	0.205476
C	-2.785371	0.871331	0.763575
C	-1.512847	-1.146244	0.215144
C	0.326513	2.357812	0.666306
C	0.582713	2.590876	-1.697782
C	1.456604	1.561837	0.724532
C	2.190688	1.304846	-0.449776
C	1.742357	1.816466	-1.651725
C	-0.682221	-1.043532	-0.895057
C	-1.026024	-1.753468	1.367151
C	0.604459	-1.559407	-0.866604
C	0.265362	-2.254715	1.416876
C	1.070004	-2.158122	0.292345
C	-3.895771	-1.751159	-1.584269
C	4.032394	0.202779	-1.437929
C	1.195211	1.115142	3.036291
C	-5.051522	-2.284138	-0.865291
C	5.184673	-0.584342	-1.026195
C	-6.002288	-2.716289	-0.271253
C	6.146777	-1.232674	-0.720203
H	-1.125546	4.760792	-0.243638
H	-1.641255	3.881891	-1.660819
H	-2.378147	3.327759	1.249936
H	-3.420905	3.867633	-0.043903
H	-3.544115	-1.101680	0.902648
H	-3.022135	1.626604	-1.091284
H	-0.220138	2.574846	1.574696
H	0.247070	2.972402	-2.654480
H	2.272292	1.620911	-2.574525
H	-1.028754	-0.564741	-1.801972
H	-1.659201	-1.845336	2.240805
H	1.235174	-1.488660	-1.742552
H	0.631518	-2.723392	2.320469
H	-4.158519	-1.586721	-2.630848
H	-3.088651	-2.492430	-1.570638
H	3.423480	-0.373238	-2.144353
H	4.382915	1.097759	-1.965454
H	1.707876	0.514914	3.785184
H	1.161032	2.151340	3.384746
H	0.171852	0.744602	2.930998
H	-6.844267	-3.103275	0.257972
H	6.996364	-1.814238	-0.439929

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	1.731192
O2	C10	1.403363
O2	C23	1.411002
O3	C25	1.412726
O3	C15	1.346301
O4	C11	1.224448
O5	C16	1.351875
O5	C24	1.411111
N6	H35	1.009078
N6	C8	1.445087
N6	C11	1.333128
C7	C9	1.506340
C7	H31	1.092730
C7	H30	1.094459
C7	C8	1.527167
C8	H33	1.092036
C8	H32	1.087555
C9	C13	1.399963
C9	C14	1.382596
C10	C11	1.527833
C10	H34	1.097986
C10	C12	1.514402
C12	C19	1.390265
C12	C18	1.390336
C13	C15	1.383500
C13	H36	1.082175
C14	H37	1.083277
C14	C17	1.395208
C15	C16	1.408518
C16	C17	1.381100
C17	H38	1.081958
C18	H39	1.082507
C18	C20	1.386536
C19	H40	1.082878
C19	C21	1.386145
C20	H41	1.081708
C20	C22	1.385047
C21	C22	1.386127
C21	H42	1.081762
C23	H44	1.095952
C23	H43	1.091515
C23	C26	1.461765
C24	C27	1.454933
C24	H45	1.096178
C24	H46	1.096420
C25	H48	1.093753
C25	H49	1.093458
C25	H47	1.088090
C26	C28	1.201496
C27	C29	1.199837
C28	H50	1.067130
C29	H51	1.067037

Solvation input


CPCM Dielectric	-0.04801844Eh
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	-1705.52709038	Eh
Nuclear Repulsion	3022.72014948	Eh
Electronic Energy	-4728.24723986	Eh
One Electron Energy	-8345.34537639	Eh
Two Electron Energy	3617.09813653	Eh
Potential Energy	-3404.96655072	Eh
Kinetic Energy	1699.43946034	Eh
Virial Ratio	2.00358214
Dispersion correction	-0.034620357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.63355	11.33518	-1.29837
y	14.97038	-14.49933	0.47106
z	-2.29273	0.24716	-2.04556
μ [Debye]			6.27366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52709038	Eh
Final Single Point Energy	-1705.56171074
CPCM Dielectric	-0.04801844	Eh
Nuclear Repulsion	3022.72014948	Eh
Dispersion correction	-0.034620357	Eh

Report data

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