Permethrin_trans_CONF52_water

Title:	Permethrin_trans_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410907
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF52_water
Cl	2.816126	-4.915846	-0.452375
Cl	5.008373	-3.765682	-1.933314
O	-0.998679	-0.019597	-1.866344
O	-1.258291	-1.680758	-0.393785
O	-3.050190	3.610656	1.194464
C	1.588631	-0.729589	0.538778
C	1.729135	-1.955089	-0.318217
C	0.919990	-0.772648	-0.819909
C	2.739847	0.237931	0.670737
C	0.781017	-0.853558	1.807744
C	2.985243	-2.279346	-1.004631
C	-0.541606	-0.899303	-0.975263
C	3.520081	-3.489122	-1.110116
C	-2.409677	0.018633	-2.099582
C	-3.160162	0.639570	-0.955791
C	-2.712631	1.832362	-0.397398
C	-4.325888	0.049597	-0.481934
C	-3.428893	2.413993	0.639016
C	-5.045518	0.655061	0.538269
C	-4.597816	1.835078	1.111845
C	-1.730015	3.828989	1.499550
C	-0.913219	2.829819	2.014979
C	-1.248154	5.118669	1.325521
C	0.400062	3.132797	2.344885
C	0.064755	5.408647	1.668748
C	0.896852	4.418219	2.172767
H	1.138852	-2.802405	0.012039
H	1.397730	-0.158632	-1.574715
H	3.464001	-0.126578	1.401257
H	3.265368	0.411397	-0.267329
H	2.373308	1.204483	1.020910
H	0.059240	-1.666054	1.783371
H	1.455080	-1.042218	2.644777
H	0.244316	0.072211	2.020931
H	3.530384	-1.465921	-1.468452
H	-2.518497	0.623046	-2.999723
H	-2.792543	-0.978795	-2.321899
H	-1.813843	2.308189	-0.771779
H	-4.672183	-0.881510	-0.912594
H	-5.954554	0.196206	0.903843
H	-5.148044	2.303459	1.917741
H	-1.289874	1.825553	2.164089
H	-1.897461	5.888668	0.928693
H	1.036843	2.353222	2.743123
H	0.437290	6.415623	1.534207
H	1.921703	4.645906	2.433185

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721545
Cl2	C13	1.723123
O3	C14	1.430656
O3	C12	1.332976
O4	C12	1.209308
O5	C21	1.372446
O5	C18	1.372567
C6	C7	1.502009
C6	C10	1.509266
C6	C8	1.514914
C6	C9	1.509572
C7	H27	1.084181
C7	C8	1.518083
C7	C11	1.467690
C8	H28	1.083966
C8	C12	1.475276
C9	H30	1.089142
C9	H29	1.091295
C9	H31	1.091419
C10	H33	1.091136
C10	H34	1.091121
C10	H32	1.087063
C11	C13	1.326928
C11	H35	1.083498
C14	C15	1.502348
C14	H36	1.089684
C14	H37	1.091272
C15	C17	1.389793
C15	C16	1.390985
C16	H38	1.083694
C16	C18	1.387617
C17	C19	1.387540
C17	H39	1.082750
C18	C20	1.387476
C19	C20	1.386314
C19	H40	1.081914
C20	H41	1.082405
C21	C23	1.387714
C21	C22	1.389663
C22	H42	1.082891
C22	C24	1.387566
C23	C25	1.387668
C23	H43	1.082576
C24	H44	1.082507
C24	C26	1.388789
C25	H45	1.082074
C25	C26	1.388297
C26	H46	1.081655

Solvation input


CPCM Dielectric	-0.03183276Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43637294	Eh
Nuclear Repulsion	2521.67052817	Eh
Electronic Energy	-4480.10690111	Eh
One Electron Energy	-7696.82004192	Eh
Two Electron Energy	3216.71314082	Eh
Potential Energy	-3910.99243904	Eh
Kinetic Energy	1952.55606610	Eh
Virial Ratio	2.00301159
Dispersion correction	-0.024470802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50922	16.90864	0.39943
y	29.64140	-28.28135	1.36005
z	13.36545	-13.67672	-0.31127
μ [Debye]			3.68881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43637294	Eh
Final Single Point Energy	-1958.46084374
CPCM Dielectric	-0.03183276	Eh
Nuclear Repulsion	2521.67052817	Eh
Dispersion correction	-0.024470802	Eh

Report data

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