Permethrin_trans_CONF27_water

Title:	Permethrin_trans_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410923
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_CONF27_water
Cl	1.673810	0.692934	0.509040
Cl	3.781573	-0.190579	2.272930
O	-1.898262	-2.649165	0.447985
O	-1.240165	-2.113410	-1.619116
O	-1.563372	2.341117	1.276860
C	1.391489	-3.647464	-0.935392
C	1.561677	-2.244996	-0.454874
C	0.322060	-3.042834	-0.050999
C	2.194044	-4.757012	-0.297930
C	1.158787	-3.872155	-2.409929
C	2.519882	-1.856551	0.592423
C	-0.986517	-2.560366	-0.524529
C	2.641470	-0.619017	1.055987
C	-3.203798	-2.145529	0.178676
C	-3.253422	-0.647434	0.052159
C	-2.337300	0.175432	0.700636
C	-4.273312	-0.073076	-0.697925
C	-2.458226	1.550837	0.590782
C	-4.387184	1.306623	-0.790024
C	-3.478727	2.132311	-0.146821
C	-0.647429	3.074139	0.572904
C	0.030153	4.056423	1.287180
C	-0.357317	2.852138	-0.767957
C	1.003046	4.813817	0.655470
C	0.618983	3.623455	-1.386397
C	1.302669	4.605056	-0.685366
H	1.361721	-1.482769	-1.201103
H	0.319863	-3.406552	0.969783
H	2.277810	-4.658324	0.784062
H	1.723288	-5.720109	-0.500418
H	3.202472	-4.787944	-0.713850
H	0.732960	-3.010139	-2.916290
H	2.112000	-4.095942	-2.891780
H	0.500018	-4.725954	-2.575053
H	3.161406	-2.614747	1.025019
H	-3.624378	-2.617984	-0.711202
H	-3.801546	-2.467589	1.031749
H	-1.528017	-0.236312	1.291820
H	-4.983301	-0.707673	-1.214016
H	-5.187265	1.743031	-1.372961
H	-3.560598	3.209458	-0.219016
H	-0.202297	4.219301	2.332042
H	-0.867381	2.084387	-1.334508
H	1.527193	5.575991	1.217072
H	0.844372	3.444490	-2.429558
H	2.060988	5.200577	-1.175457

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	1.719515
Cl2	C13	1.721727
O3	C14	1.424992
O3	C12	1.336019
O4	C12	1.209226
O5	C21	1.368147
O5	C18	1.376956
C6	C8	1.513739
C6	C10	1.509601
C6	C9	1.510480
C6	C7	1.492239
C7	C8	1.528500
C7	C11	1.471692
C7	H27	1.085279
C8	C12	1.472881
C8	H28	1.083647
C9	H31	1.091271
C9	H29	1.089708
C9	H30	1.090948
C10	H33	1.091273
C10	H32	1.086647
C10	H34	1.090970
C11	C13	1.327089
C11	H35	1.083307
C14	C15	1.504247
C14	H37	1.090302
C14	H36	1.091780
C15	C16	1.391729
C15	C17	1.390212
C16	C18	1.385074
C16	H38	1.083499
C17	H39	1.083119
C17	C19	1.387450
C18	C20	1.386936
C19	C20	1.385917
C19	H40	1.081849
C20	H41	1.082664
C21	C22	1.390751
C21	C23	1.389733
C22	H42	1.082728
C22	C24	1.385361
C23	H43	1.081937
C23	C25	1.389446
C24	H44	1.082144
C24	C26	1.389675
C25	C26	1.386511
C25	H45	1.082134
C26	H46	1.081611

Solvation input


CPCM Dielectric	-0.03164676Eh
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	-1958.43459128	Eh
Nuclear Repulsion	2650.18735538	Eh
Electronic Energy	-4608.62194666	Eh
One Electron Energy	-7955.25533507	Eh
Two Electron Energy	3346.63338841	Eh
Potential Energy	-3911.00064244	Eh
Kinetic Energy	1952.56605116	Eh
Virial Ratio	2.00300555
Dispersion correction	-0.025625345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52068	10.32965	-0.19103
y	-14.69443	13.20563	-1.48879
z	-15.66049	15.53734	-0.12316
μ [Debye]			3.82806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43459128	Eh
Final Single Point Energy	-1958.46021663
CPCM Dielectric	-0.03164676	Eh
Nuclear Repulsion	2650.18735538	Eh
Dispersion correction	-0.025625345	Eh

Report data

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