mandipropamid_CONF49_octanol

Title:	mandipropamid_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398800
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_CONF49_octanol
Cl	2.537065	-3.040107	0.987566
O	-3.583397	-0.703308	-0.418192
O	2.042002	1.133288	1.805685
O	-2.430219	1.436138	2.111493
O	3.254342	0.108886	-0.197413
N	-2.784492	1.783147	-0.103239
C	-1.243825	3.429096	-1.102309
C	-2.413041	3.179309	-0.151169
C	-0.051857	2.534211	-0.884390
C	-2.906951	-0.475396	0.787880
C	-2.700068	1.024949	0.990282
C	-1.538060	-1.124167	0.826533
C	0.443579	2.288241	0.400916
C	0.584669	1.938462	-1.957935
C	1.535013	1.461241	0.601670
C	2.191075	0.888587	-0.504767
C	1.707862	1.131795	-1.775441
C	-0.815031	-1.337638	-0.341521
C	-0.968588	-1.473099	2.045864
C	0.441436	-1.923007	-0.298513
C	0.294516	-2.040729	2.105378
C	0.985033	-2.272125	0.926723
C	-4.081359	-2.018390	-0.552376
C	3.958730	-0.527370	-1.237769
C	1.376296	1.595624	2.961847
C	-4.685514	-2.148766	-1.869408
C	4.773076	0.402012	-2.018549
C	-5.185716	-2.267656	-2.954127
C	5.456168	1.158516	-2.653646
H	-0.956635	4.479786	-0.996341
H	-1.586110	3.314820	-2.133755
H	-2.170995	3.503801	0.858375
H	-3.267946	3.776802	-0.474595
H	-3.500313	-0.832047	1.640663
H	-3.018337	1.335351	-0.976824
H	-0.042400	2.745906	1.252446
H	0.217438	2.100659	-2.964075
H	2.178013	0.697351	-2.647574
H	-1.227619	-1.065871	-1.304846
H	-1.515640	-1.312496	2.966446
H	0.984959	-2.104531	-1.215833
H	0.724166	-2.312036	3.060323
H	-3.287556	-2.767003	-0.445064
H	-4.829238	-2.231533	0.221446
H	4.610212	-1.256595	-0.754581
H	3.289679	-1.087727	-1.899968
H	1.900449	1.164214	3.812121
H	1.411505	2.685192	3.048198
H	0.332248	1.273196	2.993600
H	-5.628573	-2.371977	-3.919569
H	6.059941	1.833594	-3.217823

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	1.732715
O2	C10	1.401475
O2	C23	1.412591
O3	C15	1.346938
O3	C25	1.411959
O4	C11	1.224340
O5	C16	1.353860
O5	C24	1.408306
N6	C8	1.445525
N6	C11	1.333334
N6	H35	1.009136
C7	C8	1.527785
C7	H30	1.094375
C7	C9	1.506352
C7	H31	1.092748
C8	H32	1.087686
C8	H33	1.092000
C9	C13	1.399275
C9	C14	1.382961
C10	C11	1.528006
C10	C12	1.515342
C10	H34	1.098416
C12	C18	1.390213
C12	C19	1.390259
C13	H36	1.082006
C13	C15	1.384001
C14	C17	1.394840
C14	H37	1.083275
C15	C16	1.408032
C16	C17	1.381035
C17	H38	1.081850
C18	H39	1.082627
C18	C20	1.386801
C19	H40	1.082834
C19	C21	1.386065
C20	C22	1.385130
C20	H41	1.081593
C21	C22	1.385491
C21	H42	1.081724
C23	H43	1.096385
C23	C26	1.454845
C23	H44	1.097066
C24	C27	1.461687
C24	H45	1.090719
C24	H46	1.095508
C25	H48	1.093551
C25	H49	1.093163
C25	H47	1.088033
C26	C28	1.200397
C27	C29	1.200942
C28	H50	1.067279
C29	H51	1.067037

Solvation input


CPCM Dielectric	-0.04659556Eh
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	-1705.52700766	Eh
Nuclear Repulsion	3019.09334599	Eh
Electronic Energy	-4724.62035364	Eh
One Electron Energy	-8337.86293974	Eh
Two Electron Energy	3613.24258610	Eh
Potential Energy	-3404.96493993	Eh
Kinetic Energy	1699.43793227	Eh
Virial Ratio	2.00358299
Dispersion correction	-0.034403527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.98623	10.58430	-1.40193
y	14.89897	-15.05308	-0.15411
z	-4.33978	2.77794	-1.56183
μ [Debye]			5.34895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52700766	Eh
Final Single Point Energy	-1705.56141118
CPCM Dielectric	-0.04659556	Eh
Nuclear Repulsion	3019.09334599	Eh
Dispersion correction	-0.034403527	Eh

Report data

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