mandipropamid_CONF61_octanol

Title:	mandipropamid_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398794
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_CONF61_octanol
Cl	2.361209	-2.907040	0.022179
O	-3.757378	-0.305000	-0.715102
O	1.918076	0.970126	1.869677
O	-2.535322	1.352436	2.128539
O	3.230431	0.364432	-0.245336
N	-2.860305	2.080323	0.003110
C	-1.241441	3.810828	-0.684800
C	-2.440835	3.450734	0.189301
C	-0.069647	2.868242	-0.588245
C	-3.041986	-0.292992	0.493855
C	-2.808511	1.145460	0.952849
C	-1.680183	-0.945516	0.371964
C	0.371229	2.375210	0.645276
C	0.614491	2.487705	-1.728589
C	1.457083	1.521774	0.730745
C	2.164114	1.173406	-0.436271
C	1.732071	1.656472	-1.656201
C	-0.984818	-0.917635	-0.831493
C	-1.089123	-1.542765	1.478400
C	0.260283	-1.515145	-0.942451
C	0.163975	-2.130872	1.386449
C	0.822456	-2.125023	0.167559
C	-4.603153	-1.416791	-0.899939
C	3.952655	-0.040586	-1.387939
C	1.221569	1.231456	3.070311
C	-3.888258	-2.671085	-1.129727
C	5.065182	-0.870240	-0.951036
C	-3.307062	-3.704497	-1.322581
C	5.990542	-1.563350	-0.628620
H	-0.933910	4.825310	-0.411896
H	-1.560724	3.867136	-1.728440
H	-2.217110	3.601755	1.243007
H	-3.267167	4.122441	-0.052480
H	-3.613069	-0.787155	1.290014
H	-3.109099	1.797088	-0.933005
H	-0.150187	2.663762	1.548134
H	0.290282	2.843068	-2.699237
H	2.243232	1.393510	-2.572788
H	-1.412683	-0.448155	-1.707286
H	-1.612851	-1.567486	2.426153
H	0.781604	-1.506795	-1.890188
H	0.609147	-2.600031	2.253519
H	-5.278159	-1.539146	-0.044559
H	-5.225068	-1.191306	-1.768336
H	3.319991	-0.606937	-2.080911
H	4.344713	0.823567	-1.937376
H	1.254294	2.290707	3.341897
H	0.177054	0.912649	3.019448
H	1.723008	0.659391	3.848391
H	-2.783708	-4.619739	-1.488119
H	6.806917	-2.182808	-0.330744

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	1.732180
O2	C10	1.404816
O2	C23	1.409106
O3	C15	1.346847
O3	C25	1.412423
O4	C11	1.224630
O5	C24	1.411095
O5	C16	1.352009
N6	C8	1.445216
N6	H35	1.009174
N6	C11	1.333662
C7	C9	1.506948
C7	C8	1.527176
C7	H31	1.092839
C7	H30	1.094635
C8	H32	1.087730
C8	H33	1.092004
C9	C13	1.399652
C9	C14	1.383198
C10	C11	1.527852
C10	C12	1.514976
C10	H34	1.097361
C12	C18	1.390187
C12	C19	1.389338
C13	C15	1.383740
C13	H36	1.081799
C14	H37	1.083306
C14	C17	1.394695
C15	C16	1.408254
C16	C17	1.381392
C17	H38	1.081927
C18	H39	1.081893
C18	C20	1.385499
C19	H40	1.083115
C19	C21	1.387292
C20	H41	1.081689
C20	C22	1.385681
C21	C22	1.385397
C21	H42	1.081711
C23	H44	1.091666
C23	C26	1.461893
C23	H43	1.096485
C24	C27	1.454966
C24	H45	1.096005
C24	H46	1.096518
C25	H49	1.088167
C25	H47	1.094003
C25	H48	1.093269
C26	C28	1.201217
C27	C29	1.200269
C28	H50	1.067225
C29	H51	1.067205

Solvation input


CPCM Dielectric	-0.04901496Eh
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	-1705.52497066	Eh
Nuclear Repulsion	3048.44920244	Eh
Electronic Energy	-4753.97417309	Eh
One Electron Energy	-8397.34508162	Eh
Two Electron Energy	3643.37090853	Eh
Potential Energy	-3404.96936299	Eh
Kinetic Energy	1699.44439234	Eh
Virial Ratio	2.00357798
Dispersion correction	-0.035379326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.20057	10.43296	-1.76761
y	15.86981	-15.23816	0.63165
z	-0.81987	-0.92704	-1.74691
μ [Debye]			6.51767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52497066	Eh
Final Single Point Energy	-1705.56034998
CPCM Dielectric	-0.04901496	Eh
Nuclear Repulsion	3048.44920244	Eh
Dispersion correction	-0.035379326	Eh

Report data

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