mandipropamid_CONF84_octanol

Title:	mandipropamid_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398787
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_CONF84_octanol
Cl	2.803802	-2.859994	-1.368796
O	-3.487152	-0.878468	-0.624125
O	2.434799	0.606115	-1.899202
O	-1.972461	0.930519	2.008418
O	3.458601	0.665973	0.450160
N	-2.652105	1.634769	-0.039757
C	-1.260525	3.608701	-0.594412
C	-2.464694	3.052892	0.166070
C	0.015591	2.873851	-0.290384
C	-2.550688	-0.752659	0.412427
C	-2.373844	0.702029	0.875311
C	-1.214886	-1.286681	-0.056002
C	0.621791	2.085203	-1.270684
C	0.596203	2.931538	0.964763
C	1.778261	1.368266	-1.005266
C	2.340804	1.415935	0.282748
C	1.748455	2.204820	1.253186
C	-0.981542	-1.605385	-1.389163
C	-0.184974	-1.461871	0.865266
C	0.251507	-2.095917	-1.796209
C	1.052110	-1.942346	0.469143
C	1.261750	-2.254372	-0.864582
C	-4.835959	-0.834679	-0.209792
C	4.103658	0.675197	1.703582
C	1.960282	0.568074	-3.227011
C	-5.246782	-2.063784	0.466230
C	3.359203	-0.052198	2.729903
C	-5.588134	-3.076133	1.016147
C	2.752660	-0.662706	3.568078
H	-1.167975	4.666799	-0.335046
H	-1.461752	3.570955	-1.667657
H	-2.355815	3.233402	1.233703
H	-3.366882	3.577496	-0.154277
H	-2.861926	-1.322112	1.298198
H	-2.943359	1.329748	-0.957114
H	0.174066	2.047226	-2.255912
H	0.155722	3.541524	1.744233
H	2.163004	2.272013	2.250143
H	-1.756767	-1.488050	-2.133411
H	-0.341352	-1.231227	1.911521
H	0.415229	-2.348504	-2.835471
H	1.839190	-2.075450	1.198543
H	-5.040805	0.024618	0.440248
H	-5.434760	-0.697870	-1.112871
H	5.067544	0.188544	1.543868
H	4.314887	1.695699	2.042753
H	0.936969	0.189895	-3.294478
H	2.002876	1.552227	-3.703692
H	2.615159	-0.109827	-3.770776
H	-5.886701	-3.979763	1.499485
H	2.215588	-1.202729	4.315784

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	1.731743
O2	C23	1.411690
O2	C10	1.402581
O3	C25	1.410564
O3	C15	1.345748
O4	C11	1.223621
O5	C24	1.409699
O5	C16	1.356444
N6	C11	1.335958
N6	C8	1.445185
N6	H35	1.009659
C7	H30	1.093347
C7	C9	1.503632
C7	H31	1.092599
C7	C8	1.528816
C8	H32	1.088246
C8	H33	1.091684
C9	C13	1.396579
C9	C14	1.384136
C10	C12	1.512935
C10	H34	1.098060
C10	C11	1.536767
C12	C18	1.390446
C12	C19	1.392891
C13	H36	1.082855
C13	C15	1.386315
C14	H37	1.083365
C14	C17	1.392477
C15	C16	1.406310
C16	C17	1.383823
C17	H38	1.081799
C18	H39	1.081039
C18	C20	1.388063
C19	H40	1.082728
C19	C21	1.384972
C20	C22	1.383339
C20	H41	1.081975
C21	H42	1.081312
C21	C22	1.385688
C23	H44	1.092168
C23	C26	1.461670
C23	H43	1.096770
C24	H46	1.095937
C24	H45	1.091520
C24	C27	1.461729
C25	H48	1.094347
C25	H49	1.088161
C25	H47	1.093042
C26	C28	1.201574
C27	C29	1.201313
C28	H50	1.067382
C29	H51	1.067303

Solvation input


CPCM Dielectric	-0.05081687Eh
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	-1705.52740169	Eh
Nuclear Repulsion	3027.46832041	Eh
Electronic Energy	-4732.99572210	Eh
One Electron Energy	-8355.64249455	Eh
Two Electron Energy	3622.64677245	Eh
Potential Energy	-3404.94586967	Eh
Kinetic Energy	1699.41846797	Eh
Virial Ratio	2.00359472
Dispersion correction	-0.034309193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.82771	11.98070	-1.84701
y	16.61045	-15.39769	1.21276
z	-0.54825	-0.74554	-1.29378
μ [Debye]			6.50825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52740169	Eh
Final Single Point Energy	-1705.56171089
CPCM Dielectric	-0.05081687	Eh
Nuclear Repulsion	3027.46832041	Eh
Dispersion correction	-0.034309193	Eh

Report data

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