Bioresmethrin_CONF73_water

Title:	Bioresmethrin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454778
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_CONF73_water
O	-1.742489	2.135889	0.126232
O	-0.995574	1.157001	1.996022
O	2.157041	2.769048	-1.638711
C	-1.711650	-1.362072	0.204782
C	-2.657003	-1.248279	1.366163
C	-2.416422	-0.043483	0.489040
C	-0.235133	-1.508820	0.482811
C	-2.143787	-2.088464	-1.045007
C	-4.001151	-1.866424	1.357751
C	-1.648728	1.115749	0.976670
C	-4.479056	-2.738557	2.251142
C	-5.877670	-3.266624	2.137181
C	-3.707085	-3.265930	3.421406
C	-0.887342	3.279402	0.319094
C	0.475230	2.996460	-0.204849
C	1.570719	2.349243	0.456875
C	0.895616	3.225996	-1.470662
C	2.561415	2.234295	-0.456654
C	3.891855	1.575380	-0.424324
C	3.841508	0.243942	-1.135789
C	3.375400	-0.887029	-0.470220
C	4.197929	0.135683	-2.476167
C	3.269466	-2.103083	-1.129952
C	4.091736	-1.080205	-3.139774
C	3.626470	-2.202872	-2.468918
H	-2.163691	-1.208133	2.331812
H	-3.201980	0.201705	-0.217811
H	0.067836	-1.095217	1.442371
H	0.032867	-2.567251	0.486693
H	0.357532	-1.025033	-0.296559
H	-1.981705	-3.162679	-0.934934
H	-3.194810	-1.933405	-1.285798
H	-1.555747	-1.753712	-1.901591
H	-4.656745	-1.566969	0.544623
H	-6.451507	-3.051354	3.042390
H	-5.879967	-4.353801	2.023671
H	-6.412550	-2.837796	1.289857
H	-3.697085	-4.359211	3.407313
H	-4.184070	-2.977075	4.362318
H	-2.672411	-2.928434	3.453715
H	-0.870681	3.578138	1.367211
H	-1.361715	4.076220	-0.250545
H	1.615387	2.013004	1.480036
H	0.428316	3.690742	-2.325048
H	4.173063	1.434491	0.620020
H	4.648874	2.219245	-0.878142
H	3.088301	-0.814788	0.572731
H	4.564530	1.007259	-3.005411
H	2.906310	-2.973122	-0.597930
H	4.373418	-1.149786	-4.182546
H	3.543621	-3.150397	-2.985137

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	1.440866
O1	C10	1.331436
O2	C10	1.211359
O3	C18	1.358947
O3	C17	1.352122
C4	C6	1.521901
C4	C5	1.501815
C4	C8	1.508761
C4	C7	1.509615
C5	C9	1.479496
C5	C6	1.509555
C5	H26	1.085102
C6	C10	1.473416
C6	H27	1.084830
C7	H28	1.087940
C7	H29	1.091840
C7	H30	1.092117
C8	H32	1.089345
C8	H31	1.091936
C8	H33	1.091598
C9	H34	1.086579
C9	C11	1.336846
C11	C13	1.497858
C11	C12	1.499321
C12	H37	1.089930
C12	H36	1.093089
C12	H35	1.093176
C13	H40	1.088806
C13	H38	1.093418
C13	H39	1.093740
C14	H41	1.089986
C14	H42	1.088319
C14	C15	1.487002
C15	C16	1.434177
C15	C17	1.353401
C16	C18	1.352489
C16	H43	1.077919
C17	H44	1.079043
C18	C19	1.485020
C19	H45	1.090680
C19	C20	1.510445
C19	H46	1.092516
C20	C22	1.391175
C20	C21	1.392600
C21	H47	1.084155
C21	C23	1.387536
C22	H48	1.083578
C22	C24	1.389257
C23	C25	1.389331
C23	H49	1.082542
C24	C25	1.388129
C24	H50	1.082386
C25	H51	1.082197

Solvation input


CPCM Dielectric	-0.02992831Eh
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	-1079.74024706	Eh
Nuclear Repulsion	2140.51649877	Eh
Electronic Energy	-3220.25674583	Eh
One Electron Energy	-5720.60877188	Eh
Two Electron Energy	2500.35202606	Eh
Potential Energy	-2154.59337590	Eh
Kinetic Energy	1074.85312885	Eh
Virial Ratio	2.00454678
Dispersion correction	-0.024828157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09640	16.82390	-0.27250
y	-22.63535	22.33613	-0.29923
z	6.82585	-7.46759	-0.64174
μ [Debye]			1.92845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74024706	Eh
Final Single Point Energy	-1079.76507522
CPCM Dielectric	-0.02992831	Eh
Nuclear Repulsion	2140.51649877	Eh
Dispersion correction	-0.024828157	Eh

Report data

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