mandipropamid_CONF197_octanol

Title:	mandipropamid_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398837
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_CONF197_octanol
Cl	-3.036319	-5.805993	-2.166929
O	-1.158815	-0.342728	1.220332
O	1.810534	2.609819	2.874724
O	-0.594399	0.414137	-2.174134
O	3.672246	2.270672	1.133582
N	-1.915348	1.389170	-0.608007
C	-1.489533	3.816382	-0.583029
C	-2.146367	2.634108	-1.306394
C	-0.082249	3.498537	-0.160063
C	-0.714013	-0.666826	-0.071079
C	-1.073443	0.450744	-1.049250
C	-1.293070	-1.968616	-0.574445
C	0.197076	3.250456	1.185214
C	0.935598	3.350972	-1.087153
C	1.460869	2.859051	1.598828
C	2.475000	2.684496	0.642927
C	2.205349	2.942110	-0.689486
C	-0.535443	-2.803769	-1.384752
C	-2.600623	-2.329292	-0.266674
C	-1.064889	-3.984416	-1.883704
C	-3.141786	-3.509438	-0.751749
C	-2.366782	-4.327456	-1.559249
C	-0.584832	-1.117331	2.251160
C	4.595956	1.682478	0.242685
C	0.806921	2.659587	3.865331
C	0.842061	-0.850131	2.421268
C	4.088992	0.437037	-0.326868
C	2.012808	-0.613162	2.552878
C	3.649179	-0.592194	-0.761638
H	-2.083830	4.082099	0.294286
H	-1.517340	4.680171	-1.251664
H	-3.219550	2.809326	-1.401717
H	-1.748680	2.537307	-2.314126
H	0.383613	-0.727784	-0.099786
H	-2.200780	1.344935	0.358974
H	-0.600277	3.363738	1.909031
H	0.749666	3.534930	-2.138331
H	2.971449	2.823948	-1.444549
H	0.486302	-2.540407	-1.628001
H	-3.213701	-1.694701	0.360706
H	-0.464014	-4.628325	-2.511432
H	-4.158049	-3.783562	-0.502719
H	-1.119563	-0.860995	3.167351
H	-0.737266	-2.189871	2.083615
H	4.896691	2.371256	-0.553318
H	5.489532	1.480291	0.834987
H	0.394227	3.665903	3.981152
H	-0.011958	1.964093	3.659741
H	1.281408	2.370596	4.800866
H	3.052953	-0.418040	2.686600
H	3.262684	-1.505374	-1.155060

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	1.733097
O2	C10	1.403792
O2	C23	1.411408
O3	C25	1.411034
O3	C15	1.346214
O4	C11	1.223187
O5	C24	1.411705
O5	C16	1.358452
N6	H35	1.009198
N6	C8	1.446024
N6	C11	1.335718
C7	H30	1.092463
C7	H31	1.092693
C7	C8	1.533773
C7	C9	1.503454
C8	H32	1.091563
C8	H33	1.087681
C9	C14	1.384660
C9	C13	1.396187
C10	C11	1.528061
C10	C12	1.511073
C10	H34	1.099692
C12	C18	1.388552
C12	C19	1.390865
C13	C15	1.386163
C13	H36	1.082828
C14	C17	1.391968
C14	H37	1.083230
C15	C16	1.404521
C16	C17	1.383619
C17	H38	1.082124
C18	C20	1.386793
C18	H39	1.082817
C19	H40	1.082671
C19	C21	1.385965
C20	H41	1.081532
C20	C22	1.384873
C21	H42	1.081642
C21	C22	1.386305
C23	H43	1.091353
C23	H44	1.096198
C23	C26	1.461628
C24	H46	1.090953
C24	C27	1.460317
C24	H45	1.094750
C25	H49	1.088062
C25	H47	1.093802
C25	H48	1.093866
C26	C28	1.201717
C27	C29	1.200740
C28	H50	1.066703
C29	H51	1.066798

Solvation input


CPCM Dielectric	-0.05001499Eh
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	-1705.52748377	Eh
Nuclear Repulsion	2927.57238203	Eh
Electronic Energy	-4633.09986580	Eh
One Electron Energy	-8154.89680445	Eh
Two Electron Energy	3521.79693864	Eh
Potential Energy	-3404.98339058	Eh
Kinetic Energy	1699.45590681	Eh
Virial Ratio	2.00357266
Dispersion correction	-0.032116003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83568	-6.56310	-0.72742
y	25.31404	-24.41134	0.90271
z	11.50227	-9.66023	1.84204
μ [Debye]			5.53221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52748377	Eh
Final Single Point Energy	-1705.55959977
CPCM Dielectric	-0.05001499	Eh
Nuclear Repulsion	2927.57238203	Eh
Dispersion correction	-0.032116003	Eh

Report data

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