Bioresmethrin_CONF541_water

Title:	Bioresmethrin_CONF541_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454752
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF541_water
O	-1.125953	0.944194	1.477090
O	-1.022321	-1.281839	1.259948
O	2.447658	2.058292	-0.933601
C	-3.646008	-0.722062	-0.421129
C	-3.972061	-1.354393	0.887258
C	-3.081753	-0.129070	0.865101
C	-2.744600	-1.450025	-1.387276
C	-4.691373	0.122704	-1.107261
C	-5.329213	-1.279054	1.489071
C	-1.655810	-0.249511	1.211087
C	-5.580565	-1.179896	2.796903
C	-6.982027	-1.129689	3.322962
C	-4.507697	-1.103998	3.838444
C	0.270600	1.023154	1.813601
C	1.119353	1.152000	0.600061
C	1.441092	0.160899	-0.386737
C	1.757737	2.278498	0.207471
C	2.244300	0.763987	-1.292881
C	2.937820	0.277041	-2.512562
C	4.433719	0.216083	-2.317740
C	5.007967	-0.860210	-1.645723
C	5.256871	1.243330	-2.766852
C	6.377290	-0.910456	-1.429526
C	6.628651	1.197124	-2.549798
C	7.192694	0.120646	-1.879693
H	-3.432507	-2.278229	1.083657
H	-3.540373	0.805252	1.168285
H	-3.351014	-2.037390	-2.079272
H	-2.157189	-0.747810	-1.981830
H	-2.057177	-2.136753	-0.898498
H	-5.360082	-0.502642	-1.702051
H	-5.301792	0.687909	-0.403181
H	-4.220307	0.837681	-1.784092
H	-6.170430	-1.335176	0.803468
H	-7.150945	-0.213743	3.894962
H	-7.173766	-1.959862	4.007325
H	-7.723382	-1.170882	2.525333
H	-4.561197	-0.154225	4.377255
H	-3.502754	-1.202937	3.432240
H	-4.643693	-1.888073	4.587349
H	0.563042	0.167556	2.422642
H	0.361516	1.916785	2.429012
H	1.123091	-0.868475	-0.416319
H	1.812542	3.270507	0.628617
H	2.698079	0.919371	-3.363854
H	2.546693	-0.715092	-2.741722
H	4.376743	-1.666448	-1.290122
H	4.824525	2.084711	-3.295284
H	6.809062	-1.756105	-0.909892
H	7.256529	2.003642	-2.906091
H	8.260999	0.082939	-1.711004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.438692
O1	C10	1.332831
O2	C10	1.212187
O3	C17	1.351491
O3	C18	1.358551
C4	C6	1.524602
C4	C8	1.509038
C4	C5	1.489305
C4	C7	1.508611
C5	C9	1.486511
C5	H26	1.087733
C5	C6	1.514779
C6	H27	1.084071
C6	C10	1.472252
C7	H28	1.091602
C7	H30	1.087681
C7	H29	1.091628
C8	H33	1.091419
C8	H32	1.089861
C8	H31	1.091790
C9	C11	1.335453
C9	H34	1.086668
C11	C12	1.497783
C11	C13	1.497202
C12	H35	1.093012
C12	H37	1.089732
C12	H36	1.092842
C13	H38	1.093274
C13	H39	1.088440
C13	H40	1.092761
C14	C15	1.486493
C14	H42	1.088840
C14	H41	1.090184
C15	C17	1.353018
C15	C16	1.435119
C16	H43	1.077780
C16	C18	1.352758
C17	H44	1.079097
C18	C19	1.485163
C19	H45	1.093052
C19	H46	1.090790
C19	C20	1.509763
C20	C21	1.392758
C20	C22	1.390869
C21	H47	1.083935
C21	C23	1.387195
C22	C24	1.389614
C22	H48	1.083552
C23	C25	1.389498
C23	H49	1.082390
C24	H50	1.082426
C24	C25	1.387800
C25	H51	1.082198

Solvation input


CPCM Dielectric	-0.02889462Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74003553	Eh
Nuclear Repulsion	2053.84404055	Eh
Electronic Energy	-3133.58407608	Eh
One Electron Energy	-5547.11143855	Eh
Two Electron Energy	2413.52736247	Eh
Potential Energy	-2154.59488616	Eh
Kinetic Energy	1074.85485063	Eh
Virial Ratio	2.00454497
Dispersion correction	-0.022859963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.20372	27.54984	-0.65387
y	-7.18984	7.85578	0.66594
z	5.34062	-5.32770	0.01292
μ [Debye]			2.37245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74003553	Eh
Final Single Point Energy	-1079.7628955
CPCM Dielectric	-0.02889462	Eh
Nuclear Repulsion	2053.84404055	Eh
Dispersion correction	-0.022859963	Eh

Report data

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