Bioresmethrin_CONF571_water

Title:	Bioresmethrin_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454755
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_CONF571_water
O	-1.675299	2.015440	0.173351
O	-1.690115	0.213080	-1.152650
O	2.401313	1.037548	0.651543
C	-4.472695	-0.244595	0.274046
C	-3.441310	-1.147929	0.878253
C	-3.147371	0.331019	0.748723
C	-4.773705	-0.375492	-1.198027
C	-5.680657	0.139461	1.093218
C	-3.585041	-1.723567	2.235119
C	-2.112023	0.804102	-0.185064
C	-3.710445	-3.021993	2.525205
C	-3.829311	-3.487049	3.944922
C	-3.747780	-4.114266	1.501462
C	-0.658771	2.635244	-0.610772
C	0.700300	2.138793	-0.260277
C	1.928384	2.638606	-0.802074
C	1.049270	1.172307	0.617904
C	2.925650	1.937374	-0.215088
C	4.400664	1.949718	-0.385667
C	4.892504	0.706571	-1.088261
C	4.657277	0.537273	-2.451052
C	5.556940	-0.296648	-0.392053
C	5.080212	-0.610081	-3.104627
C	5.981792	-1.448436	-1.044141
C	5.744344	-1.608486	-2.401628
H	-2.923825	-1.770246	0.154915
H	-3.214381	0.906359	1.665505
H	-3.941407	-0.773455	-1.773749
H	-5.617229	-1.054468	-1.335789
H	-5.055050	0.586714	-1.629745
H	-6.438713	-0.644258	1.041178
H	-5.443171	0.302235	2.143526
H	-6.127884	1.057565	0.708739
H	-3.586483	-1.015787	3.059289
H	-3.781933	-2.661452	4.654534
H	-3.031916	-4.192151	4.193555
H	-4.770776	-4.018239	4.105940
H	-2.899903	-4.791547	1.623395
H	-3.741575	-3.752350	0.476190
H	-4.645045	-4.723058	1.630302
H	-0.739204	3.699986	-0.391077
H	-0.857562	2.512010	-1.677683
H	2.045994	3.420581	-1.535962
H	0.488688	0.522739	1.271802
H	4.892941	2.049016	0.584911
H	4.660354	2.836378	-0.965963
H	4.137991	1.311587	-3.004151
H	5.748105	-0.176631	0.667730
H	4.893190	-0.725428	-4.164507
H	6.498845	-2.220548	-0.489102
H	6.075476	-2.504131	-2.910910

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	1.425600
O1	C10	1.336611
O2	C10	1.209767
O3	C17	1.359159
O3	C18	1.354867
C4	C6	1.520899
C4	C7	1.508224
C4	C8	1.509210
C4	C5	1.498277
C5	C9	1.480913
C5	H26	1.085489
C5	C6	1.513428
C6	H27	1.084433
C6	C10	1.472315
C7	H29	1.091567
C7	H30	1.091502
C7	H28	1.087451
C8	H32	1.089055
C8	H31	1.091592
C8	H33	1.091215
C9	C11	1.336333
C9	H34	1.086375
C11	C12	1.498667
C11	C13	1.497499
C12	H35	1.089681
C12	H37	1.092907
C12	H36	1.093081
C13	H39	1.087292
C13	H40	1.091930
C13	H38	1.092004
C14	H41	1.090143
C14	H42	1.092247
C14	C15	1.488753
C15	C17	1.351694
C15	C16	1.432322
C16	H43	1.078846
C16	C18	1.353077
C17	H44	1.078783
C18	C19	1.484896
C19	H45	1.092803
C19	H46	1.091031
C19	C20	1.510285
C20	C21	1.393267
C20	C22	1.390190
C21	C23	1.386526
C21	H47	1.084038
C22	C24	1.390084
C22	H48	1.083553
C23	C25	1.389997
C23	H49	1.082418
C24	H50	1.082390
C24	C25	1.387360
C25	H51	1.082218

Solvation input


CPCM Dielectric	-0.03346400Eh
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	-1079.74035105	Eh
Nuclear Repulsion	2043.97826887	Eh
Electronic Energy	-3123.71861992	Eh
One Electron Energy	-5527.56360104	Eh
Two Electron Energy	2403.84498112	Eh
Potential Energy	-2154.59574767	Eh
Kinetic Energy	1074.85539662	Eh
Virial Ratio	2.00454475
Dispersion correction	-0.021872744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.84956	25.30893	-0.54062
y	-14.73584	15.41351	0.67767
z	7.66337	-7.13743	0.52594
μ [Debye]			2.57729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74035105	Eh
Final Single Point Energy	-1079.76222379
CPCM Dielectric	-0.033464	Eh
Nuclear Repulsion	2043.97826887	Eh
Dispersion correction	-0.021872744	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License