mandipropamid_CONF86_octanol

Title:	mandipropamid_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398785
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_CONF86_octanol
Cl	2.827855	-3.083298	-0.739766
O	-3.374756	-0.711348	-0.660963
O	1.939623	0.462161	-2.196884
O	-2.066918	0.914865	2.201760
O	3.369677	0.517089	-0.066168
N	-2.644341	1.738803	0.169864
C	-1.282456	3.720888	-0.373490
C	-2.423932	3.136800	0.458756
C	-0.021609	2.910664	-0.262965
C	-2.563616	-0.671656	0.482828
C	-2.405217	0.751988	1.036831
C	-1.204490	-1.254785	0.149648
C	0.360129	2.069417	-1.310411
C	0.756159	2.938019	0.881303
C	1.496101	1.280480	-1.224040
C	2.276928	1.318675	-0.054300
C	1.899742	2.149013	0.986173
C	-0.908285	-1.733643	-1.122011
C	-0.230486	-1.352913	1.141216
C	0.329176	-2.299051	-1.399408
C	1.008907	-1.909116	0.874174
C	1.282076	-2.377813	-0.400454
C	-4.763637	-0.707712	-0.406426
C	4.331698	0.657553	0.954023
C	1.223542	0.419772	-3.412611
C	-5.228716	-1.979185	0.144414
C	3.923049	0.055224	2.221363
C	-5.601632	-3.026997	0.598343
C	3.597126	-0.444217	3.264324
H	-1.116525	4.747060	-0.036373
H	-1.591689	3.784244	-1.419658
H	-2.205050	3.237044	1.519716
H	-3.341249	3.697479	0.266672
H	-2.999366	-1.269289	1.294720
H	-2.874917	1.488750	-0.780462
H	-0.246255	2.053053	-2.207268
H	0.484449	3.578981	1.711385
H	2.481027	2.200855	1.897103
H	-1.639334	-1.689928	-1.916782
H	-0.433191	-1.004584	2.144644
H	0.540467	-2.669889	-2.393538
H	1.750480	-1.975344	1.658455
H	-5.057114	0.109576	0.262780
H	-5.253565	-0.523757	-1.364516
H	5.226889	0.150807	0.589809
H	4.599163	1.708581	1.111044
H	1.730016	-0.306678	-4.044892
H	0.187441	0.099079	-3.276049
H	1.227122	1.388104	-3.922133
H	-5.952720	-3.951783	0.999116
H	3.303018	-0.871854	4.196573

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	1.732707
O2	C10	1.402776
O2	C23	1.412017
O3	C25	1.411581
O3	C15	1.346396
O4	C11	1.223942
O5	C16	1.355279
O5	C24	1.409257
N6	H35	1.009362
N6	C11	1.335146
N6	C8	1.444449
C7	C9	1.502802
C7	H30	1.092799
C7	H31	1.092752
C7	C8	1.528646
C8	H33	1.092121
C8	H32	1.087931
C9	C14	1.383843
C9	C13	1.396626
C10	H34	1.098277
C10	C12	1.516005
C10	C11	1.535829
C12	C18	1.390740
C12	C19	1.393384
C13	C15	1.385754
C13	H36	1.082738
C14	H37	1.083372
C14	C17	1.393309
C15	C16	1.406926
C16	C17	1.383588
C17	H38	1.081838
C18	H39	1.080743
C18	C20	1.388505
C19	H40	1.081337
C19	C21	1.384474
C20	C22	1.382798
C20	H41	1.081878
C21	H42	1.081394
C21	C22	1.385271
C23	H44	1.091698
C23	C26	1.461632
C23	H43	1.096323
C24	H46	1.095834
C24	H45	1.091243
C24	C27	1.461487
C25	H49	1.094209
C25	H48	1.093160
C25	H47	1.088129
C26	C28	1.201261
C27	C29	1.201430
C28	H50	1.067291
C29	H51	1.066987

Solvation input


CPCM Dielectric	-0.04997033Eh
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	-1705.52665750	Eh
Nuclear Repulsion	3029.40389821	Eh
Electronic Energy	-4734.93055571	Eh
One Electron Energy	-8359.40849235	Eh
Two Electron Energy	3624.47793664	Eh
Potential Energy	-3404.95632994	Eh
Kinetic Energy	1699.42967244	Eh
Virial Ratio	2.00358767
Dispersion correction	-0.034201280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30125	12.52474	-1.77652
y	17.66171	-16.25165	1.41006
z	-2.47930	1.02867	-1.45063
μ [Debye]			6.84334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5266575	Eh
Final Single Point Energy	-1705.56085878
CPCM Dielectric	-0.04997033	Eh
Nuclear Repulsion	3029.40389821	Eh
Dispersion correction	-0.034201280	Eh

Report data

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