Bioresmethrin_CONF387_water

Title:	Bioresmethrin_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454717
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_CONF387_water
O	-1.218421	1.518731	1.226242
O	-0.933161	-0.651068	1.690205
O	2.271717	1.890914	-1.476851
C	-3.520531	-0.744266	-0.163731
C	-3.838780	-1.117297	1.254837
C	-3.071917	0.156213	0.976512
C	-2.509904	-1.577227	-0.913602
C	-4.607866	-0.193927	-1.054533
C	-5.203633	-1.019693	1.810860
C	-1.646444	0.263359	1.340560
C	-5.850837	-1.957265	2.510617
C	-7.239687	-1.709075	3.019411
C	-5.299345	-3.308003	2.849509
C	0.163879	1.804713	1.509240
C	1.037693	1.533622	0.336960
C	1.560105	0.281302	-0.129611
C	1.505210	2.466930	-0.524681
C	2.297869	0.554705	-1.229825
C	3.114083	-0.292929	-2.134867
C	4.585780	0.032329	-2.045725
C	5.316648	-0.329241	-0.915913
C	5.230229	0.712263	-3.072840
C	6.665732	-0.022829	-0.818657
C	6.582001	1.021753	-2.978211
C	7.303302	0.655037	-1.851270
H	-3.229921	-1.927293	1.641950
H	-3.627429	1.084012	1.061343
H	-1.786360	-2.064454	-0.263273
H	-3.024180	-2.362205	-1.471440
H	-1.960587	-0.969269	-1.635729
H	-5.193759	-1.007828	-1.486305
H	-5.294360	0.467749	-0.528548
H	-4.173638	0.373231	-1.879706
H	-5.723396	-0.083114	1.629527
H	-7.599799	-0.712096	2.766300
H	-7.284723	-1.819064	4.105988
H	-7.943973	-2.436950	2.607912
H	-4.292898	-3.480846	2.473006
H	-5.943581	-4.092242	2.443361
H	-5.282257	-3.454934	3.932472
H	0.490759	1.254540	2.391901
H	0.180084	2.865710	1.751605
H	1.416516	-0.694873	0.303937
H	1.385105	3.538170	-0.575368
H	2.773131	-0.180116	-3.167329
H	2.940764	-1.333683	-1.856388
H	4.825006	-0.857274	-0.106782
H	4.673011	0.998261	-3.957026
H	7.221716	-0.315254	0.062911
H	7.070582	1.549377	-3.787211
H	8.356139	0.894150	-1.776395

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	1.439662
O1	C10	1.331252
O2	C10	1.211281
O3	C17	1.351279
O3	C18	1.359103
C4	C5	1.500923
C4	C6	1.520615
C4	C8	1.509536
C4	C7	1.509138
C5	C6	1.512406
C5	C9	1.476994
C5	H26	1.084739
C6	H27	1.084712
C6	C10	1.475122
C7	H29	1.091720
C7	H28	1.088041
C7	H30	1.092167
C8	H33	1.091390
C8	H32	1.088921
C8	H31	1.091848
C9	H34	1.086377
C9	C11	1.337002
C11	C12	1.499791
C11	C13	1.497827
C12	H36	1.093058
C12	H37	1.093230
C12	H35	1.089822
C13	H40	1.093019
C13	H38	1.088377
C13	H39	1.093173
C14	H41	1.090244
C14	H42	1.088448
C14	C15	1.487038
C15	C17	1.353537
C15	C16	1.434890
C16	H43	1.077729
C16	C18	1.352596
C17	H44	1.079143
C18	C19	1.484517
C19	C20	1.509845
C19	H45	1.093139
C19	H46	1.091219
C20	C21	1.393333
C20	C22	1.390176
C21	C23	1.386858
C21	H47	1.084077
C22	C24	1.389973
C22	H48	1.083546
C23	C25	1.390067
C23	H49	1.082494
C24	C25	1.387354
C24	H50	1.082395
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.03010558Eh
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	-1079.74168179	Eh
Nuclear Repulsion	2038.11830204	Eh
Electronic Energy	-3117.85998383	Eh
One Electron Energy	-5515.69882759	Eh
Two Electron Energy	2397.83884376	Eh
Potential Energy	-2154.58992417	Eh
Kinetic Energy	1074.84824238	Eh
Virial Ratio	2.00455268
Dispersion correction	-0.022079251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.22043	28.55563	-0.66480
y	-13.50537	13.82382	0.31845
z	4.33853	-4.67714	-0.33861
μ [Debye]			2.06189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74168179	Eh
Final Single Point Energy	-1079.76376104
CPCM Dielectric	-0.03010558	Eh
Nuclear Repulsion	2038.11830204	Eh
Dispersion correction	-0.022079251	Eh

Report data

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