mandipropamid_CONF195_octanol

Title:	mandipropamid_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398838
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_CONF195_octanol
Cl	-1.852620	-5.962383	-2.766641
O	-1.661797	-0.416109	0.989197
O	1.457928	2.848380	3.126596
O	-0.631129	0.448299	-2.273753
O	3.410620	2.218069	1.570022
N	-2.016619	1.459466	-0.788539
C	-1.516418	3.868945	-0.673651
C	-2.144860	2.724005	-1.477574
C	-0.167644	3.500968	-0.117310
C	-0.899076	-0.618119	-0.171577
C	-1.183956	0.492957	-1.183562
C	-1.141841	-1.968597	-0.802281
C	0.005196	3.386377	1.263185
C	0.898470	3.192235	-0.945948
C	1.211614	2.972501	1.808193
C	2.273161	2.633664	0.953537
C	2.107922	2.753404	-0.415132
C	-2.406151	-2.547400	-0.783879
C	-0.104113	-2.636891	-1.438757
C	-2.630884	-3.776129	-1.385552
C	-0.313595	-3.863400	-2.050728
C	-1.579805	-4.423774	-2.015926
C	-1.231686	-1.140374	2.121123
C	4.344597	1.467725	0.822990
C	0.402747	3.095669	4.031548
C	0.074763	-0.702155	2.608240
C	3.810575	0.174405	0.403501
C	1.149144	-0.334220	3.001409
C	3.365288	-0.895303	0.086974
H	-2.183112	4.146361	0.145961
H	-1.450433	4.742888	-1.326848
H	-3.199026	2.940192	-1.660914
H	-1.666850	2.631825	-2.450263
H	0.175423	-0.517364	0.048955
H	-2.379263	1.407786	0.151827
H	-0.830346	3.621983	1.910187
H	0.798340	3.270765	-2.021550
H	2.912336	2.505457	-1.095223
H	-3.233232	-2.047187	-0.296282
H	0.887740	-2.201967	-1.455728
H	-3.617128	-4.219833	-1.362296
H	0.503907	-4.373614	-2.541687
H	-1.985180	-0.980541	2.894360
H	-1.201988	-2.218023	1.922978
H	4.722645	2.022362	-0.041597
H	5.194493	1.309786	1.488355
H	0.797825	2.900750	5.026512
H	0.061933	4.134271	3.990667
H	-0.451898	2.435203	3.860813
H	2.104438	-0.034305	3.369156
H	2.974172	-1.849039	-0.189557

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	1.733586
O2	C23	1.410961
O2	C10	1.403548
O3	C15	1.346946
O3	C25	1.411913
O4	C11	1.223163
O5	C16	1.358891
O5	C24	1.411873
N6	H35	1.009193
N6	C8	1.445778
N6	C11	1.335481
C7	C9	1.504697
C7	H30	1.092339
C7	H31	1.093068
C7	C8	1.533662
C8	H32	1.091612
C8	H33	1.087711
C9	C13	1.395984
C9	C14	1.385120
C10	C12	1.510137
C10	C11	1.529627
C10	H34	1.101514
C12	C18	1.390623
C12	C19	1.388740
C13	C15	1.387001
C13	H36	1.082706
C14	C17	1.391802
C14	H37	1.083103
C15	C16	1.404325
C16	C17	1.383798
C17	H38	1.082166
C18	H39	1.082602
C18	C20	1.386467
C19	H40	1.083152
C19	C21	1.386620
C20	C22	1.386212
C20	H41	1.081708
C21	C22	1.385106
C21	H42	1.081512
C23	H44	1.096116
C23	H43	1.091419
C23	C26	1.461550
C24	H45	1.094556
C24	C27	1.460763
C24	H46	1.090861
C25	H47	1.088133
C25	H48	1.093855
C25	H49	1.093519
C26	C28	1.201771
C27	C29	1.201143
C28	H50	1.066665
C29	H51	1.067264

Solvation input


CPCM Dielectric	-0.04842136Eh
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	-1705.52742236	Eh
Nuclear Repulsion	2924.39800605	Eh
Electronic Energy	-4629.92542841	Eh
One Electron Energy	-8148.37524180	Eh
Two Electron Energy	3518.44981339	Eh
Potential Energy	-3404.96429301	Eh
Kinetic Energy	1699.43687065	Eh
Virial Ratio	2.00358386
Dispersion correction	-0.032006428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60192	-2.49964	-0.89772
y	26.55808	-25.50187	1.05620
z	13.50446	-11.58591	1.91854
μ [Debye]			6.01622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52742236	Eh
Final Single Point Energy	-1705.55942878
CPCM Dielectric	-0.04842136	Eh
Nuclear Repulsion	2924.39800605	Eh
Dispersion correction	-0.032006428	Eh

Report data

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