Bioresmethrin_CONF575_water

Title:	Bioresmethrin_CONF575_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454757
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_CONF575_water
O	-1.318810	1.467142	1.237508
O	-0.673170	-0.667327	1.416315
O	1.717108	1.547478	-1.681346
C	-3.290035	-1.091857	-0.314964
C	-3.510251	-1.513370	1.095688
C	-2.931678	-0.138792	0.820267
C	-2.202800	-1.754343	-1.124117
C	-4.474549	-0.672480	-1.151104
C	-4.863776	-1.636797	1.697167
C	-1.536763	0.148672	1.184401
C	-5.146071	-1.400596	2.981440
C	-6.531779	-1.571874	3.523223
C	-4.125572	-0.952636	3.981430
C	-0.001677	1.918352	1.545459
C	0.903299	1.836863	0.366255
C	2.300872	2.150449	0.367608
C	0.604448	1.480755	-0.902864
C	2.742369	1.959752	-0.897229
C	4.084866	2.066002	-1.521284
C	4.630064	0.712201	-1.909138
C	5.034398	-0.186067	-0.923581
C	4.713913	0.327957	-3.242471
C	5.516432	-1.440488	-1.264500
C	5.196447	-0.929083	-3.587778
C	5.598391	-1.816755	-2.600297
H	-2.774690	-2.221550	1.470210
H	-3.609183	0.699610	0.934071
H	-1.396368	-2.157411	-0.514719
H	-2.626632	-2.585313	-1.691782
H	-1.768014	-1.055575	-1.842443
H	-4.950570	-1.544796	-1.604085
H	-5.230990	-0.142269	-0.572635
H	-4.155445	-0.013992	-1.960808
H	-5.666286	-1.965004	1.042347
H	-6.550672	-2.321404	4.318614
H	-7.240660	-1.878416	2.754330
H	-6.894362	-0.641977	3.968751
H	-4.072291	-1.656889	4.815710
H	-4.406639	0.011382	4.413293
H	-3.124495	-0.854026	3.565613
H	0.413442	1.367890	2.393011
H	-0.122534	2.954406	1.864300
H	2.896278	2.471925	1.207926
H	-0.304768	1.169824	-1.394119
H	4.748511	2.547164	-0.800936
H	4.044599	2.715952	-2.399075
H	4.969995	0.100137	0.120099
H	4.403975	1.017458	-4.018724
H	5.829686	-2.125701	-0.487376
H	5.258574	-1.213320	-4.630351
H	5.974781	-2.795643	-2.867377

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	1.425926
O1	C10	1.337418
O2	C10	1.210550
O3	C18	1.354979
O3	C17	1.359595
C4	C6	1.524960
C4	C8	1.509331
C4	C5	1.488660
C4	C7	1.508541
C5	H26	1.087582
C5	C9	1.486284
C5	C6	1.516598
C6	H27	1.083920
C6	C10	1.470040
C7	H29	1.091965
C7	H28	1.088192
C7	H30	1.092386
C8	H32	1.089933
C8	H33	1.091354
C8	H31	1.092119
C9	C11	1.335978
C9	H34	1.086523
C11	C13	1.497353
C11	C12	1.497682
C12	H36	1.089806
C12	H35	1.093069
C12	H37	1.093010
C13	H40	1.088477
C13	H39	1.093085
C13	H38	1.093085
C14	C15	1.488672
C14	H41	1.092555
C14	H42	1.090722
C15	C16	1.432323
C15	C17	1.351587
C16	H43	1.078883
C16	C18	1.353181
C17	H44	1.079205
C18	C19	1.484261
C19	H46	1.092965
C19	H45	1.091257
C19	C20	1.510115
C20	C21	1.393447
C20	C22	1.390126
C21	C23	1.386418
C21	H47	1.084126
C22	H48	1.083532
C22	C24	1.390045
C23	H49	1.082389
C23	C25	1.390197
C24	H50	1.082409
C24	C25	1.387314
C25	H51	1.082231

Solvation input


CPCM Dielectric	-0.03273765Eh
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	-1079.73940246	Eh
Nuclear Repulsion	2073.05995464	Eh
Electronic Energy	-3152.79935710	Eh
One Electron Energy	-5585.71664374	Eh
Two Electron Energy	2432.91728664	Eh
Potential Energy	-2154.58484394	Eh
Kinetic Energy	1074.84544148	Eh
Virial Ratio	2.00455318
Dispersion correction	-0.023115152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.84451	24.24415	-0.60035
y	-9.26083	10.18033	0.91949
z	7.51399	-7.23841	0.27557
μ [Debye]			2.87777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73940246	Eh
Final Single Point Energy	-1079.76251761
CPCM Dielectric	-0.03273765	Eh
Nuclear Repulsion	2073.05995464	Eh
Dispersion correction	-0.023115152	Eh

Report data

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