Bioresmethrin_CONF84_water

Title:	Bioresmethrin_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454791
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_CONF84_water
O	-1.528895	1.857167	0.269249
O	-0.897054	0.727601	2.096379
O	2.428163	2.858073	-1.254295
C	-1.564834	-1.677782	0.146813
C	-2.586824	-1.572471	1.227186
C	-2.237684	-0.337731	0.424428
C	-0.117721	-1.889556	0.520928
C	-1.933744	-2.325407	-1.165665
C	-3.943669	-2.167566	1.106473
C	-1.488195	0.769857	1.039276
C	-5.035911	-1.687338	1.706360
C	-6.369139	-2.353937	1.559846
C	-5.028361	-0.460243	2.564083
C	-0.706107	2.985685	0.620367
C	0.678465	2.792286	0.113104
C	1.737232	1.999824	0.668741
C	1.163006	3.286017	-1.050329
C	2.770092	2.069297	-0.202915
C	4.078665	1.366853	-0.271334
C	3.934676	0.079458	-1.049695
C	4.104280	0.055321	-2.430720
C	3.554267	-1.091269	-0.398638
C	3.893849	-1.115481	-3.147869
C	3.345735	-2.262935	-1.112237
C	3.512795	-2.277875	-2.491063
H	-2.173842	-1.568420	2.232957
H	-2.956356	-0.031946	-0.327280
H	0.121634	-1.541329	1.522930
H	0.117334	-2.954709	0.483423
H	0.546176	-1.383398	-0.182037
H	-2.957042	-2.106883	-1.470583
H	-1.271406	-1.977910	-1.960385
H	-1.827960	-3.410264	-1.101777
H	-4.036401	-3.066248	0.503236
H	-7.104377	-1.664838	1.136489
H	-6.762006	-2.663334	2.531645
H	-6.322118	-3.233758	0.918556
H	-5.350670	-0.700126	3.580528
H	-5.738606	0.278645	2.184587
H	-4.051591	0.015991	2.628214
H	-0.731249	3.161408	1.695747
H	-1.176085	3.836212	0.129387
H	1.728757	1.443681	1.591960
H	0.739558	3.937966	-1.798575
H	4.413107	1.154207	0.744684
H	4.831032	2.010487	-0.731648
H	4.401477	0.957991	-2.951305
H	3.412015	-1.083269	0.675846
H	4.027162	-1.119296	-4.221975
H	3.048977	-3.163863	-0.590627
H	3.347213	-3.189878	-3.049541

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	1.440075
O1	C10	1.332982
O2	C10	1.211899
O3	C17	1.351059
O3	C18	1.358117
C4	C5	1.490892
C4	C8	1.509341
C4	C6	1.524970
C4	C7	1.509618
C5	C6	1.513573
C5	H26	1.087265
C5	C9	1.486519
C6	C10	1.471911
C6	H27	1.084001
C7	H28	1.087456
C7	H29	1.091425
C7	H30	1.091382
C8	H33	1.091873
C8	H31	1.089893
C8	H32	1.091341
C9	C11	1.335468
C9	H34	1.086335
C11	C12	1.497771
C11	C13	1.497167
C12	H37	1.089747
C12	H35	1.093007
C12	H36	1.092915
C13	H40	1.088573
C13	H39	1.092896
C13	H38	1.092972
C14	C15	1.487198
C14	H42	1.088732
C14	H41	1.089932
C15	C16	1.434474
C15	C17	1.353561
C16	C18	1.353296
C16	H43	1.077822
C17	H44	1.078989
C18	C19	1.486766
C19	H45	1.090579
C19	C20	1.511279
C19	H46	1.091884
C20	C21	1.391610
C20	C22	1.392547
C21	H47	1.083581
C21	C23	1.389014
C22	H48	1.083889
C22	C24	1.387628
C23	C25	1.388437
C23	H49	1.082354
C24	C25	1.388990
C24	H50	1.082503
C25	H51	1.082157

Solvation input


CPCM Dielectric	-0.02842789Eh
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	-1079.73841680	Eh
Nuclear Repulsion	2153.87682841	Eh
Electronic Energy	-3233.61524521	Eh
One Electron Energy	-5747.34755667	Eh
Two Electron Energy	2513.73231147	Eh
Potential Energy	-2154.59808467	Eh
Kinetic Energy	1074.85966787	Eh
Virial Ratio	2.00453896
Dispersion correction	-0.025440277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33056	19.88922	-0.44134
y	-16.79554	16.77414	-0.02140
z	3.75260	-4.44220	-0.68961
μ [Debye]			2.08180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7384168	Eh
Final Single Point Energy	-1079.76385707
CPCM Dielectric	-0.02842789	Eh
Nuclear Repulsion	2153.87682841	Eh
Dispersion correction	-0.025440277	Eh

Report data

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