mandipropamid_CONF139_octanol

Title:	mandipropamid_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398851
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_CONF139_octanol
Cl	2.792357	-2.838291	0.123727
O	-3.376583	-0.742185	-1.117790
O	1.895817	1.032851	1.920728
O	-2.644830	0.955247	1.913376
O	3.282483	0.500380	-0.165822
N	-2.828681	1.740338	-0.208561
C	-1.377126	3.669197	-0.695012
C	-2.587376	3.137639	0.070845
C	-0.144506	2.812114	-0.580805
C	-2.818496	-0.660975	0.167139
C	-2.769447	0.773701	0.709078
C	-1.404076	-1.191996	0.133199
C	0.296809	2.345740	0.662983
C	0.577445	2.464693	-1.707270
C	1.425484	1.553250	0.771428
C	2.173451	1.242386	-0.381619
C	1.736440	1.693867	-1.611671
C	-0.671770	-1.248223	-1.047189
C	-0.806442	-1.616761	1.316346
C	0.623067	-1.747210	-1.052315
C	0.490068	-2.104477	1.326562
C	1.192150	-2.177620	0.133871
C	-4.788376	-0.761199	-1.148753
C	4.072277	0.168306	-1.287265
C	1.154503	1.246498	3.103744
C	-5.329915	-2.038978	-0.689558
C	5.257278	-0.533704	-0.818735
C	-5.767228	-3.089390	-0.304478
C	6.255501	-1.095712	-0.460862
H	-1.177191	4.681051	-0.329456
H	-1.635261	3.776558	-1.751346
H	-2.450525	3.252073	1.143876
H	-3.467023	3.726926	-0.197035
H	-3.395671	-1.251733	0.890062
H	-2.901505	1.466764	-1.177818
H	-0.260616	2.607362	1.553120
H	0.250195	2.797458	-2.684846
H	2.274334	1.452612	-2.518939
H	-1.098043	-0.916734	-1.984156
H	-1.359828	-1.584581	2.246164
H	1.175635	-1.801910	-1.980697
H	0.936641	-2.438885	2.253227
H	-5.224163	0.052121	-0.556671
H	-5.080199	-0.588700	-2.186328
H	3.520379	-0.465648	-1.990777
H	4.383950	1.066293	-1.834174
H	1.125078	2.303356	3.384163
H	0.129302	0.874917	3.021749
H	1.663673	0.693895	3.890731
H	-6.163638	-4.022948	0.027657
H	7.140372	-1.595584	-0.135360

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	1.731257
O2	C23	1.412260
O2	C10	1.403246
O3	C25	1.412345
O3	C15	1.346447
O4	C11	1.224264
O5	C24	1.411270
O5	C16	1.351700
N6	H35	1.009755
N6	C8	1.445249
N6	C11	1.334150
C7	C9	1.505652
C7	H31	1.092704
C7	H30	1.094282
C7	C8	1.527677
C8	H33	1.092153
C8	H32	1.087759
C9	C13	1.399740
C9	C14	1.382331
C10	C12	1.511198
C10	H34	1.097608
C10	C11	1.534405
C12	C19	1.391915
C12	C18	1.390234
C13	C15	1.383368
C13	H36	1.082364
C14	H37	1.083273
C14	C17	1.395199
C15	C16	1.409116
C16	C17	1.381246
C17	H38	1.081975
C18	H39	1.081435
C18	C20	1.387666
C19	H40	1.082512
C19	C21	1.385247
C20	H41	1.081766
C20	C22	1.384249
C21	C22	1.385922
C21	H42	1.081649
C23	H44	1.091549
C23	C26	1.461795
C23	H43	1.096340
C24	C27	1.454842
C24	H45	1.096092
C24	H46	1.096645
C25	H49	1.088105
C25	H47	1.093823
C25	H48	1.093541
C26	C28	1.201205
C27	C29	1.200156
C28	H50	1.067232
C29	H51	1.067155

Solvation input


CPCM Dielectric	-0.04967585Eh
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	-1705.52689086	Eh
Nuclear Repulsion	3020.27464014	Eh
Electronic Energy	-4725.80153100	Eh
One Electron Energy	-8340.57103320	Eh
Two Electron Energy	3614.76950220	Eh
Potential Energy	-3404.95988591	Eh
Kinetic Energy	1699.43299505	Eh
Virial Ratio	2.00358584
Dispersion correction	-0.034465773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46621	12.70239	-1.76382
y	17.05831	-15.89126	1.16704
z	-1.01904	-0.76119	-1.78024
μ [Debye]			7.02673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52689086	Eh
Final Single Point Energy	-1705.56135663
CPCM Dielectric	-0.04967585	Eh
Nuclear Repulsion	3020.27464014	Eh
Dispersion correction	-0.034465773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License