Bioresmethrin_CONF85_water

Title:	Bioresmethrin_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454792
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_CONF85_water
O	-1.592818	1.946494	0.354165
O	-0.887211	0.772170	2.124687
O	2.332650	2.608130	-1.320875
C	-1.615743	-1.549553	0.089047
C	-2.553910	-1.532031	1.249369
C	-2.305213	-0.249356	0.490799
C	-0.136683	-1.731311	0.330537
C	-2.073205	-2.144216	-1.220576
C	-3.890089	-2.181475	1.188778
C	-1.527407	0.843054	1.098342
C	-4.994934	-1.716873	1.777382
C	-6.299524	-2.446575	1.676223
C	-5.034579	-0.447839	2.571630
C	-0.706248	3.038532	0.663787
C	0.652468	2.764497	0.123742
C	1.726448	2.033803	0.731883
C	1.084865	3.085747	-1.118246
C	2.716519	1.964723	-0.187561
C	4.025987	1.263755	-0.211795
C	3.934465	-0.001935	-1.031771
C	4.225726	0.006070	-2.392583
C	3.493011	-1.185541	-0.445676
C	4.077605	-1.146630	-3.153597
C	3.347312	-2.339580	-1.202818
C	3.637145	-2.322555	-2.561436
H	-2.065779	-1.569278	2.220775
H	-3.085673	0.076303	-0.188033
H	0.181786	-1.416048	1.321909
H	0.124223	-2.786474	0.228512
H	0.449824	-1.177464	-0.404950
H	-3.125850	-1.950541	-1.426079
H	-1.492958	-1.732778	-2.048556
H	-1.926126	-3.226251	-1.222841
H	-3.952250	-3.116543	0.638496
H	-6.670206	-2.727370	2.665189
H	-6.218610	-3.352476	1.075689
H	-7.067947	-1.811020	1.228457
H	-5.727904	0.267504	2.121297
H	-4.063657	0.035979	2.661773
H	-5.407262	-0.639731	3.580961
H	-0.690657	3.233073	1.735766
H	-1.150115	3.901313	0.171263
H	1.755818	1.613469	1.724191
H	0.632921	3.632363	-1.931611
H	4.301846	1.027653	0.816338
H	4.802447	1.919950	-0.612061
H	4.573952	0.918653	-2.861824
H	3.256690	-1.203004	0.612268
H	4.307450	-1.125609	-4.211202
H	3.005089	-3.252033	-0.731363
H	3.522877	-3.220940	-3.154009

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	C10	1.332538
O1	C14	1.440284
O2	C10	1.211718
O3	C17	1.351349
O3	C18	1.358576
C4	C5	1.492250
C4	C6	1.525544
C4	C8	1.509307
C4	C7	1.509626
C5	C6	1.510806
C5	C9	1.486884
C5	H26	1.087791
C6	C10	1.472226
C6	H27	1.084428
C7	H28	1.087948
C7	H29	1.091719
C7	H30	1.091640
C8	H32	1.091567
C8	H33	1.091988
C8	H31	1.089864
C9	C11	1.335287
C9	H34	1.086750
C11	C12	1.498217
C11	C13	1.497614
C12	H37	1.093114
C12	H35	1.092842
C12	H36	1.089883
C13	H39	1.088529
C13	H38	1.093259
C13	H40	1.092915
C14	H41	1.089600
C14	H42	1.088113
C14	C15	1.487566
C15	C16	1.434288
C15	C17	1.353774
C16	H43	1.078062
C16	C18	1.352919
C17	H44	1.079169
C18	C19	1.485480
C19	C20	1.510863
C19	H45	1.090367
C19	H46	1.092563
C20	C21	1.391656
C20	C22	1.392592
C21	H47	1.083631
C21	C23	1.389172
C22	H48	1.084158
C22	C24	1.387911
C23	C25	1.388330
C23	H49	1.082497
C24	C25	1.389293
C24	H50	1.082570
C25	H51	1.082264

Solvation input


CPCM Dielectric	-0.02853963Eh
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	-1079.73859793	Eh
Nuclear Repulsion	2157.30260306	Eh
Electronic Energy	-3237.04120100	Eh
One Electron Energy	-5754.25028908	Eh
Two Electron Energy	2517.20908808	Eh
Potential Energy	-2154.59422345	Eh
Kinetic Energy	1074.85562552	Eh
Virial Ratio	2.00454291
Dispersion correction	-0.025721753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18419	19.73540	-0.44879
y	-16.17663	16.21196	0.03534
z	3.48080	-4.16691	-0.68611
μ [Debye]			2.08584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73859793	Eh
Final Single Point Energy	-1079.76431969
CPCM Dielectric	-0.02853963	Eh
Nuclear Repulsion	2157.30260306	Eh
Dispersion correction	-0.025721753	Eh

Report data

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