Permethrin_trans_CONF7_water

Title:	Permethrin_trans_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461473
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF7_water
Cl	3.670365	-0.187504	-1.959011
Cl	4.753406	0.568558	0.606060
O	-1.979161	-2.094971	1.007512
O	-1.413812	-1.771201	-1.134091
O	-2.545209	2.907166	0.685702
C	1.241311	-3.130232	-0.023132
C	1.463203	-1.667037	-0.294340
C	0.279037	-2.101404	0.536037
C	2.103601	-3.842428	0.989153
C	0.842938	-4.003117	-1.186546
C	2.545367	-0.928811	0.373222
C	-1.095177	-1.964664	0.015423
C	3.520689	-0.278736	-0.246841
C	-3.363003	-1.947988	0.703173
C	-3.740813	-0.537771	0.341620
C	-2.952449	0.538633	0.722650
C	-4.918184	-0.311691	-0.365219
C	-3.316979	1.824093	0.346962
C	-5.296081	0.982024	-0.688901
C	-4.490804	2.060638	-0.349942
C	-1.181642	2.830166	0.542274
C	-0.577838	2.127864	-0.495625
C	-0.415208	3.536960	1.458105
C	0.805251	2.137194	-0.602299
C	0.967029	3.542166	1.333103
C	1.584568	2.839978	0.307290
H	1.234382	-1.356078	-1.308034
H	0.363625	-1.942204	1.605434
H	1.603066	-4.748887	1.333499
H	3.054559	-4.137658	0.542754
H	2.318784	-3.234294	1.866869
H	1.736485	-4.439013	-1.635934
H	0.206950	-4.825737	-0.854916
H	0.317042	-3.461213	-1.969210
H	2.558326	-0.917193	1.456709
H	-3.660590	-2.638648	-0.088560
H	-3.877664	-2.255518	1.613608
H	-2.044992	0.387838	1.294355
H	-5.536272	-1.148508	-0.666608
H	-6.214254	1.153867	-1.235011
H	-4.766474	3.069765	-0.627748
H	-1.168696	1.578566	-1.217490
H	-0.898937	4.080431	2.259942
H	1.272723	1.595447	-1.414091
H	1.561368	4.094685	2.049017
H	2.662460	2.841570	0.215894

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	1.721119
Cl2	C13	1.721900
O3	C12	1.335158
O3	C14	1.424516
O4	C12	1.208445
O5	C21	1.373250
O5	C18	1.372378
C6	C8	1.515628
C6	C9	1.508472
C6	C7	1.504570
C6	C10	1.508032
C7	C8	1.510116
C7	C11	1.470271
C7	H27	1.084726
C8	H28	1.084486
C8	C12	1.475873
C9	H31	1.089273
C9	H30	1.091217
C9	H29	1.091227
C10	H34	1.087561
C10	H32	1.091046
C10	H33	1.091404
C11	H35	1.083627
C11	C13	1.326020
C14	C15	1.504052
C14	H37	1.090111
C14	H36	1.091975
C15	C16	1.387569
C15	C17	1.391738
C16	C18	1.387959
C16	H38	1.083081
C17	H39	1.083112
C17	C19	1.386101
C18	C20	1.385458
C19	C20	1.388082
C19	H40	1.082039
C20	H41	1.082362
C21	C23	1.387705
C21	C22	1.391058
C22	H42	1.082557
C22	C24	1.387228
C23	H43	1.082727
C23	C25	1.387888
C24	C26	1.388738
C24	H44	1.082140
C25	C26	1.388061
C25	H45	1.082150
C26	H46	1.081761

Solvation input


CPCM Dielectric	-0.03048065Eh
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	-1958.43652954	Eh
Nuclear Repulsion	2636.85609007	Eh
Electronic Energy	-4595.29261962	Eh
One Electron Energy	-7927.68345960	Eh
Two Electron Energy	3332.39083998	Eh
Potential Energy	-3910.99926445	Eh
Kinetic Energy	1952.56273491	Eh
Virial Ratio	2.00300825
Dispersion correction	-0.027100308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18829	19.82213	-0.36616
y	-15.91208	14.31998	-1.59210
z	4.62897	-3.43902	1.18995
μ [Debye]			5.13721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43652954	Eh
Final Single Point Energy	-1958.46362985
CPCM Dielectric	-0.03048065	Eh
Nuclear Repulsion	2636.85609007	Eh
Dispersion correction	-0.027100308	Eh

Report data

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