Bioresmethrin_CONF351_water

Title:	Bioresmethrin_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454715
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_CONF351_water
O	-1.193924	1.579031	1.265047
O	-0.882662	-0.573633	1.788873
O	2.302810	1.972201	-1.449123
C	-3.463477	-0.744126	-0.071731
C	-3.784060	-1.082867	1.354672
C	-3.030056	0.187169	1.051296
C	-2.444558	-1.583600	-0.801163
C	-4.563724	-0.228249	-0.966221
C	-5.162316	-0.989355	1.890699
C	-1.606722	0.321616	1.413073
C	-5.933415	-2.022038	2.243804
C	-7.319933	-1.805868	2.770603
C	-5.519102	-3.456985	2.134179
C	0.186869	1.886637	1.530593
C	1.051687	1.612176	0.352396
C	1.530353	0.354228	-0.146022
C	1.554660	2.550239	-0.483419
C	2.279678	0.630174	-1.237767
C	3.073778	-0.221229	-2.159974
C	4.556093	0.019257	-2.005241
C	5.253938	-0.565175	-0.950853
C	5.239955	0.852672	-2.883845
C	6.609859	-0.326087	-0.782044
C	6.597918	1.095132	-2.716850
C	7.286547	0.505778	-1.665926
H	-3.174434	-1.882383	1.764397
H	-3.596013	1.110968	1.109349
H	-1.719410	-2.050806	-0.137920
H	-2.951937	-2.385055	-1.341529
H	-1.897534	-0.989153	-1.535955
H	-5.258218	0.427255	-0.442085
H	-4.146686	0.332999	-1.804173
H	-5.138646	-1.059689	-1.379068
H	-5.574528	0.010840	1.990085
H	-7.576038	-0.748488	2.834064
H	-7.435571	-2.242569	3.765766
H	-8.060334	-2.294926	2.132072
H	-4.489457	-3.591742	1.808057
H	-6.161181	-3.982306	1.422155
H	-5.639471	-3.970467	3.091128
H	0.529437	1.352524	2.417189
H	0.193857	2.950967	1.759058
H	1.351188	-0.627701	0.260011
H	1.471047	3.625837	-0.507629
H	2.772168	-0.039524	-3.194780
H	2.834969	-1.262126	-1.937643
H	4.731148	-1.215145	-0.258646
H	4.708931	1.310808	-3.709747
H	7.140541	-0.792322	0.038095
H	7.117665	1.743605	-3.410312
H	8.344694	0.691858	-1.535747

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	1.439349
O1	C10	1.331693
O2	C10	1.211181
O3	C18	1.358765
O3	C17	1.351459
C4	C5	1.500715
C4	C6	1.521957
C4	C8	1.508902
C4	C7	1.508305
C5	C6	1.507830
C5	C9	1.481776
C5	H26	1.085700
C6	H27	1.084934
C6	C10	1.474733
C7	H29	1.091677
C7	H28	1.088123
C7	H30	1.092026
C8	H32	1.091368
C8	H31	1.089370
C8	H33	1.091911
C9	H34	1.086364
C9	C11	1.336305
C11	C13	1.497580
C11	C12	1.498893
C12	H37	1.093203
C12	H36	1.092899
C12	H35	1.089803
C13	H40	1.092659
C13	H38	1.088432
C13	H39	1.093255
C14	H41	1.090267
C14	H42	1.088597
C14	C15	1.487073
C15	C17	1.353341
C15	C16	1.435261
C16	C18	1.352605
C16	H43	1.077566
C17	H44	1.079115
C18	C19	1.485243
C19	C20	1.509647
C19	H45	1.093073
C19	H46	1.090838
C20	C21	1.392940
C20	C22	1.390753
C21	C23	1.387149
C21	H47	1.083938
C22	C24	1.389510
C22	H48	1.083508
C23	H49	1.082417
C23	C25	1.389659
C24	H50	1.082379
C24	C25	1.387800
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.02989223Eh
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	-1079.74093161	Eh
Nuclear Repulsion	2041.94939079	Eh
Electronic Energy	-3121.69032240	Eh
One Electron Energy	-5523.34529034	Eh
Two Electron Energy	2401.65496795	Eh
Potential Energy	-2154.59369874	Eh
Kinetic Energy	1074.85276713	Eh
Virial Ratio	2.00454775
Dispersion correction	-0.022467378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.70122	28.96944	-0.73178
y	-14.26486	14.52562	0.26075
z	2.78285	-3.24741	-0.46455
μ [Debye]			2.30072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74093161	Eh
Final Single Point Energy	-1079.76339899
CPCM Dielectric	-0.02989223	Eh
Nuclear Repulsion	2041.94939079	Eh
Dispersion correction	-0.022467378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License