mandipropamid_CONF95_octanol

Title:	mandipropamid_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398780
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_CONF95_octanol
Cl	2.514899	-3.599405	0.586243
O	-3.255133	-0.400086	-0.640003
O	1.558621	0.509553	-2.641240
O	-1.761759	1.035648	2.218743
O	3.082655	0.178789	-0.607685
N	-2.659261	1.944618	0.346072
C	-1.214202	3.846258	-0.299199
C	-2.315384	3.320412	0.625452
C	-0.022973	2.930539	-0.356359
C	-2.632267	-0.480832	0.615114
C	-2.306150	0.923915	1.129013
C	-1.358895	-1.296251	0.584749
C	0.218226	2.177000	-1.506911
C	0.815744	2.761641	0.731435
C	1.269187	1.277084	-1.571511
C	2.104237	1.104720	-0.454310
C	1.870776	1.853064	0.686277
C	-0.588965	-1.381969	-0.569607
C	-0.920146	-1.939035	1.736360
C	0.599537	-2.097290	-0.578826
C	0.272366	-2.645031	1.747723
C	1.022491	-2.716104	0.585021
C	-3.916299	-1.575995	-1.054258
C	3.949114	-0.084530	0.472770
C	0.721986	0.601042	-3.774574
C	-5.112597	-1.851838	-0.261027
C	4.916641	0.989276	0.686770
C	-6.091666	-2.080110	0.396691
C	5.722670	1.861493	0.865909
H	-0.928138	4.839367	0.056961
H	-1.619875	3.982885	-1.304416
H	-2.003241	3.391129	1.665101
H	-3.207553	3.939974	0.518005
H	-3.314264	-0.913936	1.361087
H	-3.082761	1.736285	-0.545211
H	-0.440855	2.305199	-2.356199
H	0.655686	3.330858	1.639062
H	2.498281	1.749153	1.561353
H	-0.910436	-0.896047	-1.481571
H	-1.513356	-1.895905	2.640706
H	1.187929	-2.163281	-1.483363
H	0.605517	-3.137383	2.651043
H	-4.194098	-1.424997	-2.098906
H	-3.252137	-2.447237	-1.024271
H	3.397243	-0.287163	1.396876
H	4.480390	-1.000548	0.211897
H	1.108293	-0.110647	-4.501446
H	-0.314309	0.336285	-3.545834
H	0.740570	1.599026	-4.221536
H	-6.962822	-2.279982	0.979421
H	6.445720	2.627972	1.035211

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	1.734216
O2	C10	1.403496
O2	C23	1.411209
O3	C25	1.411657
O3	C15	1.348034
O4	C11	1.223257
O5	C24	1.409777
O5	C16	1.355793
N6	C11	1.333986
N6	C8	1.445377
N6	H35	1.008534
C7	H30	1.093137
C7	H31	1.092565
C7	C8	1.531044
C7	C9	1.503607
C8	H33	1.091498
C8	H32	1.087798
C9	C13	1.396341
C9	C14	1.383932
C10	C11	1.530934
C10	H34	1.099625
C10	C12	1.512384
C12	C19	1.389921
C12	C18	1.390208
C13	C15	1.385114
C13	H36	1.082642
C14	H37	1.083242
C14	C17	1.393070
C15	C16	1.405402
C16	C17	1.384002
C17	H38	1.081812
C18	H39	1.082193
C18	C20	1.387194
C19	H40	1.082405
C19	C21	1.385873
C20	H41	1.081086
C20	C22	1.384327
C21	C22	1.385502
C21	H42	1.081382
C23	H44	1.095935
C23	H43	1.091450
C23	C26	1.461654
C24	H45	1.095260
C24	H46	1.090595
C24	C27	1.461152
C25	H48	1.093767
C25	H49	1.093660
C25	H47	1.088153
C26	C28	1.201365
C27	C29	1.201056
C28	H50	1.066975
C29	H51	1.067218

Solvation input


CPCM Dielectric	-0.04862369Eh
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	-1705.52776857	Eh
Nuclear Repulsion	2996.13174428	Eh
Electronic Energy	-4701.65951285	Eh
One Electron Energy	-8292.16270759	Eh
Two Electron Energy	3590.50319474	Eh
Potential Energy	-3404.96886503	Eh
Kinetic Energy	1699.44109645	Eh
Virial Ratio	2.00358157
Dispersion correction	-0.032866711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32559	11.33674	-1.98885
y	17.31070	-16.81210	0.49860
z	-7.10338	5.56048	-1.54290
μ [Debye]			6.52240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52776857	Eh
Final Single Point Energy	-1705.56063528
CPCM Dielectric	-0.04862369	Eh
Nuclear Repulsion	2996.13174428	Eh
Dispersion correction	-0.032866711	Eh

Report data

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