Bioresmethrin_CONF22_water

Title:	Bioresmethrin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454681
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_CONF22_water
O	-1.891868	2.163804	0.766029
O	-2.220784	1.631104	-1.383092
O	2.467585	2.383554	0.793935
C	-4.083640	-0.626670	-0.229923
C	-2.713405	-1.161686	-0.444589
C	-2.897692	0.125165	0.351510
C	-4.854159	-0.071452	-1.402011
C	-4.966826	-1.289924	0.799848
C	-2.174100	-2.369037	0.227504
C	-2.329488	1.361124	-0.206072
C	-0.903442	-2.463866	0.629546
C	-0.358105	-3.709796	1.252786
C	0.057969	-1.317554	0.471869
C	-1.055325	3.280821	0.413521
C	0.357340	2.836654	0.270319
C	0.977743	2.155147	-0.829476
C	1.314126	2.940988	1.222041
C	2.254390	1.901339	-0.458495
C	3.375937	1.185239	-1.122891
C	3.480303	-0.256009	-0.678503
C	3.101370	-1.284940	-1.535167
C	3.928436	-0.580476	0.600673
C	3.164321	-2.610735	-1.125194
C	3.989278	-1.903639	1.014117
C	3.605763	-2.924214	0.152458
H	-2.316661	-0.982844	-1.442338
H	-2.786916	0.031368	1.425536
H	-5.481720	-0.856440	-1.828527
H	-5.514160	0.739494	-1.088297
H	-4.214908	0.301212	-2.198853
H	-5.489274	-2.143776	0.364291
H	-4.404861	-1.647592	1.662797
H	-5.722436	-0.591525	1.163680
H	-2.841927	-3.215766	0.358924
H	-1.111994	-4.491767	1.342536
H	0.044183	-3.506530	2.248433
H	0.473412	-4.104572	0.662318
H	1.054124	-1.577789	0.828638
H	-0.268185	-0.438407	1.032657
H	0.151211	-1.007245	-0.571085
H	-1.152260	3.976760	1.244750
H	-1.425444	3.775266	-0.484083
H	0.532389	1.889642	-1.774699
H	1.318982	3.379188	2.208207
H	4.316055	1.708354	-0.929358
H	3.209756	1.223346	-2.199790
H	2.750533	-1.047724	-2.532637
H	4.240045	0.204156	1.279865
H	2.865504	-3.398418	-1.804864
H	4.340229	-2.138553	2.010868
H	3.653895	-3.956126	0.475239

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	1.439372
O1	C10	1.334461
O2	C10	1.212469
O3	C18	1.358883
O3	C17	1.350731
C4	C5	1.486562
C4	C8	1.510083
C4	C6	1.519800
C4	C7	1.508561
C5	H26	1.088528
C5	C9	1.483326
C5	C6	1.524376
C6	H27	1.083790
C6	C10	1.470152
C7	H30	1.087418
C7	H29	1.091628
C7	H28	1.091767
C8	H33	1.091367
C8	H31	1.091662
C8	H32	1.090143
C9	H34	1.086377
C9	C11	1.336115
C11	C12	1.496049
C11	C13	1.504395
C12	H36	1.092916
C12	H35	1.089900
C12	H37	1.093582
C13	H38	1.089647
C13	H40	1.092126
C13	H39	1.092593
C14	H41	1.088425
C14	H42	1.089567
C14	C15	1.487755
C15	C17	1.353551
C15	C16	1.434887
C16	C18	1.353467
C16	H43	1.078091
C17	H44	1.079151
C18	C19	1.487309
C19	H45	1.093127
C19	C20	1.511810
C19	H46	1.090312
C20	C22	1.393698
C20	C21	1.391461
C21	C23	1.389163
C21	H47	1.083653
C22	H48	1.083536
C22	C24	1.387587
C23	C25	1.387636
C23	H49	1.082445
C24	H50	1.082527
C24	C25	1.389645
C25	H51	1.082288

Solvation input


CPCM Dielectric	-0.02730651Eh
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	-1079.73752741	Eh
Nuclear Repulsion	2219.31231304	Eh
Electronic Energy	-3299.04984045	Eh
One Electron Energy	-5878.20217398	Eh
Two Electron Energy	2579.15233353	Eh
Potential Energy	-2154.58838494	Eh
Kinetic Energy	1074.85085753	Eh
Virial Ratio	2.00454637
Dispersion correction	-0.028723838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88604	13.14679	0.26075
y	-16.63302	16.28792	-0.34511
z	1.59976	-0.81717	0.78259
μ [Debye]			2.27280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73752741	Eh
Final Single Point Energy	-1079.76625125
CPCM Dielectric	-0.02730651	Eh
Nuclear Repulsion	2219.31231304	Eh
Dispersion correction	-0.028723838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License