Bioresmethrin_CONF83_water

Title:	Bioresmethrin_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454790
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_CONF83_water
O	-2.067188	1.976168	-0.251277
O	-1.911168	1.838783	1.974433
O	2.149319	2.158913	-1.391189
C	-4.062293	-0.359478	-0.100331
C	-2.691418	-0.850053	-0.400009
C	-2.916344	0.051328	0.812192
C	-4.715047	0.626489	-1.037904
C	-5.052842	-1.307694	0.533048
C	-2.235231	-2.246230	-0.198904
C	-2.266948	1.368277	0.913021
C	-0.949743	-2.550310	0.002551
C	-0.478497	-3.961450	0.158944
C	0.104595	-1.481054	0.078826
C	-1.201674	3.124829	-0.302280
C	0.213691	2.691870	-0.443851
C	1.107698	2.197206	0.563318
C	0.906642	2.640539	-1.605302
C	2.266051	1.887243	-0.065068
C	3.549569	1.303759	0.408018
C	3.614345	-0.196735	0.233587
C	3.647311	-0.770027	-1.036857
C	3.628791	-1.034330	1.344781
C	3.683217	-2.148349	-1.190287
C	3.672359	-2.415076	1.194123
C	3.693715	-2.976851	-0.074570
H	-2.203862	-0.337248	-1.225398
H	-2.915605	-0.454984	1.770678
H	-4.003904	1.237651	-1.587705
H	-5.311127	0.083630	-1.774074
H	-5.390919	1.292614	-0.498692
H	-5.553009	-1.906038	-0.231040
H	-4.584088	-1.993288	1.238910
H	-5.821490	-0.752477	1.073403
H	-2.973781	-3.041058	-0.246329
H	-1.291475	-4.681831	0.070463
H	0.001122	-4.106734	1.130467
H	0.277253	-4.205554	-0.592596
H	0.256645	-0.993669	-0.887898
H	1.063607	-1.891016	0.391776
H	-0.164902	-0.695119	0.787386
H	-1.352172	3.762674	0.568079
H	-1.520383	3.678661	-1.183496
H	0.912589	2.088250	1.618217
H	0.654432	2.915092	-2.617984
H	3.665028	1.552014	1.463378
H	4.382363	1.776822	-0.119163
H	3.649014	-0.137153	-1.916096
H	3.605675	-0.603080	2.338597
H	3.705671	-2.577154	-2.183885
H	3.683652	-3.050918	2.070052
H	3.721405	-4.052086	-0.194690

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	1.439145
O1	C10	1.328543
O2	C10	1.214311
O3	C18	1.358686
O3	C17	1.349835
C4	C6	1.521400
C4	C7	1.509060
C4	C5	1.486529
C4	C8	1.510454
C5	C9	1.482518
C5	H26	1.087174
C5	C6	1.527256
C6	C10	1.471814
C6	H27	1.083996
C7	H28	1.086980
C7	H30	1.091455
C7	H29	1.091766
C8	H32	1.089959
C8	H33	1.091361
C8	H31	1.091793
C9	C11	1.336237
C9	H34	1.086028
C11	C12	1.495944
C11	C13	1.503581
C12	H36	1.093160
C12	H35	1.089821
C12	H37	1.093415
C13	H39	1.088903
C13	H38	1.093261
C13	H40	1.091961
C14	H41	1.089505
C14	H42	1.088507
C14	C15	1.486860
C15	C17	1.353434
C15	C16	1.434688
C16	C18	1.353783
C16	H43	1.078309
C17	H44	1.079127
C18	C19	1.487173
C19	H45	1.090296
C19	C20	1.511987
C19	H46	1.093277
C20	C22	1.391591
C20	C21	1.394195
C21	C23	1.387300
C21	H47	1.083325
C22	H48	1.083596
C22	C24	1.389624
C23	C25	1.389730
C23	H49	1.082412
C24	C25	1.387670
C24	H50	1.082439
C25	H51	1.082278

Solvation input


CPCM Dielectric	-0.02900584Eh
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	-1079.73560714	Eh
Nuclear Repulsion	2219.04946538	Eh
Electronic Energy	-3298.78507252	Eh
One Electron Energy	-5877.42461800	Eh
Two Electron Energy	2578.63954548	Eh
Potential Energy	-2154.58856699	Eh
Kinetic Energy	1074.85295986	Eh
Virial Ratio	2.00454262
Dispersion correction	-0.028644658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65505	12.76259	0.10754
y	-16.04830	15.62793	-0.42036
z	-0.83224	-0.23812	-1.07036
μ [Debye]			2.93568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73560714	Eh
Final Single Point Energy	-1079.7642518
CPCM Dielectric	-0.02900584	Eh
Nuclear Repulsion	2219.04946538	Eh
Dispersion correction	-0.028644658	Eh

Report data

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