Bioresmethrin_CONF76_water

Title:	Bioresmethrin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454783
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_CONF76_water
O	-1.526797	2.021863	0.416478
O	-0.802790	0.782364	2.136019
O	2.214965	3.251051	-1.383385
C	-1.271774	-1.494658	0.015156
C	-2.320844	-1.547083	1.074820
C	-2.050565	-0.232092	0.366465
C	0.177201	-1.635706	0.417119
C	-1.551745	-2.064843	-1.354639
C	-3.623583	-2.231184	0.895747
C	-1.400516	0.874533	1.086068
C	-4.629085	-2.198830	1.775477
C	-5.901349	-2.950310	1.527722
C	-4.585450	-1.429605	3.060647
C	-0.707305	3.139938	0.809738
C	0.615459	3.026186	0.140268
C	1.671785	2.103578	0.431328
C	1.006468	3.694158	-0.970492
C	2.611106	2.274450	-0.527866
C	3.872956	1.542772	-0.828364
C	3.584975	0.117878	-1.240153
C	2.863466	-0.147053	-2.403550
C	3.994635	-0.949640	-0.449049
C	2.559204	-1.450569	-2.765694
C	3.693366	-2.257863	-0.810964
C	2.974005	-2.512135	-1.969041
H	-1.923670	-1.577077	2.084998
H	-2.771305	0.075639	-0.382451
H	0.369963	-1.335656	1.444412
H	0.479820	-2.680175	0.322457
H	0.821910	-1.045766	-0.237688
H	-1.395244	-3.145330	-1.361466
H	-2.567636	-1.870810	-1.697076
H	-0.869496	-1.630352	-2.088130
H	-3.760000	-2.807257	-0.014491
H	-5.868697	-3.519306	0.598887
H	-6.754521	-2.269003	1.478152
H	-6.111477	-3.646830	2.343495
H	-3.721242	-0.772280	3.142934
H	-4.575724	-2.106810	3.918935
H	-5.481923	-0.814128	3.167034
H	-0.622825	3.196454	1.894441
H	-1.240593	4.023887	0.465429
H	1.720061	1.390578	1.238599
H	0.547977	4.480123	-1.550327
H	4.518459	1.545943	0.051548
H	4.417593	2.063714	-1.618731
H	2.533467	0.673586	-3.030280
H	4.552324	-0.757674	0.459896
H	1.997433	-1.639532	-3.671531
H	4.018919	-3.077044	-0.182869
H	2.735130	-3.529489	-2.250195

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	1.440941
O1	C10	1.334415
O2	C10	1.211680
O3	C17	1.351773
O3	C18	1.357420
C4	C5	1.492040
C4	C6	1.524469
C4	C8	1.509912
C4	C7	1.510297
C5	H26	1.085867
C5	C6	1.517899
C5	C9	1.482292
C6	H27	1.083992
C6	C10	1.471398
C7	H30	1.091994
C7	H29	1.091538
C7	H28	1.087436
C8	H33	1.091904
C8	H31	1.091784
C8	H32	1.089471
C9	C11	1.336415
C9	H34	1.085819
C11	C12	1.498252
C11	C13	1.498424
C12	H36	1.092950
C12	H37	1.093060
C12	H35	1.089751
C13	H38	1.088900
C13	H40	1.092609
C13	H39	1.093325
C14	H41	1.089455
C14	H42	1.088260
C14	C15	1.486887
C15	C16	1.432392
C15	C17	1.353832
C16	H43	1.078140
C16	C18	1.353357
C17	H44	1.078964
C18	C19	1.489267
C19	H45	1.091297
C19	H46	1.092103
C19	C20	1.510902
C20	C21	1.394366
C20	C22	1.390418
C21	H47	1.084038
C21	C23	1.386679
C22	C24	1.390393
C22	H48	1.083535
C23	C25	1.390553
C23	H49	1.082513
C24	C25	1.386823
C24	H50	1.082380
C25	H51	1.082182

Solvation input


CPCM Dielectric	-0.02815493Eh
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	-1079.73763254	Eh
Nuclear Repulsion	2181.51772272	Eh
Electronic Energy	-3261.25535526	Eh
One Electron Energy	-5802.62649912	Eh
Two Electron Energy	2541.37114386	Eh
Potential Energy	-2154.58841877	Eh
Kinetic Energy	1074.85078622	Eh
Virial Ratio	2.00454653
Dispersion correction	-0.026812938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64198	17.35580	-0.28618
y	-19.39571	19.29700	-0.09871
z	4.07452	-4.82907	-0.75455
μ [Debye]			2.06651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73763254	Eh
Final Single Point Energy	-1079.76444548
CPCM Dielectric	-0.02815493	Eh
Nuclear Repulsion	2181.51772272	Eh
Dispersion correction	-0.026812938	Eh

Report data

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