Permethrin_trans_CONF10_water

Title:	Permethrin_trans_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417772
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_CONF10_water
Cl	3.877407	0.291412	-0.694744
Cl	4.209440	0.168911	2.167784
O	-2.065795	-2.221914	-0.088023
O	-0.888683	-1.590241	-1.889288
O	-2.684705	3.033560	-0.168587
C	1.368596	-3.266969	-0.487697
C	1.578206	-1.799726	-0.245582
C	0.230020	-2.427144	0.052934
C	1.956869	-4.270130	0.474938
C	1.363703	-3.754478	-1.915428
C	2.374516	-1.297631	0.881663
C	-0.934579	-2.036403	-0.765551
C	3.351845	-0.405074	0.788732
C	-3.319151	-1.820361	-0.667013
C	-3.737664	-0.483633	-0.123468
C	-3.002578	0.658557	-0.429396
C	-4.853341	-0.380713	0.699141
C	-3.369163	1.879919	0.114870
C	-5.231821	0.854436	1.208232
C	-4.486395	1.989095	0.931743
C	-1.314404	3.002984	-0.267777
C	-0.735020	3.776127	-1.262864
C	-0.525900	2.280075	0.620171
C	0.648318	3.826201	-1.368559
C	0.854646	2.329819	0.494161
C	1.448385	3.098791	-0.498804
H	1.610146	-1.196471	-1.146050
H	0.005410	-2.592430	1.100579
H	1.873972	-3.961817	1.516475
H	1.446436	-5.229416	0.375246
H	3.013314	-4.433349	0.254881
H	2.365155	-4.095704	-2.183701
H	0.685628	-4.601909	-2.033209
H	1.078171	-2.988601	-2.632648
H	2.145228	-1.671773	1.872567
H	-3.256405	-1.809630	-1.755191
H	-4.034748	-2.589067	-0.379010
H	-2.150533	0.598677	-1.094517
H	-5.428826	-1.265442	0.940530
H	-6.103877	0.932315	1.843822
H	-4.766763	2.950499	1.342738
H	-1.361158	4.336976	-1.945205
H	-0.975305	1.685416	1.405366
H	1.098722	4.431102	-2.144620
H	1.467287	1.772005	1.190408
H	2.525353	3.133636	-0.589408

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	1.721049
Cl2	C13	1.722415
O3	C12	1.331581
O3	C14	1.437837
O4	C12	1.209939
O5	C18	1.371028
O5	C21	1.374226
C6	C8	1.514577
C6	C7	1.501785
C6	C10	1.508676
C6	C9	1.509657
C7	C8	1.516697
C7	C11	1.468636
C7	H27	1.084334
C8	H28	1.084126
C8	C12	1.476105
C9	H31	1.091394
C9	H29	1.089371
C9	H30	1.091197
C10	H32	1.091472
C10	H34	1.087428
C10	H33	1.091695
C11	C13	1.326826
C11	H35	1.083719
C14	H37	1.089006
C14	H36	1.090038
C14	C15	1.502477
C15	C16	1.392315
C15	C17	1.389969
C16	C18	1.386483
C16	H38	1.082567
C17	H39	1.082680
C17	C19	1.388529
C18	C20	1.388311
C19	H40	1.081906
C19	C20	1.385481
C20	H41	1.082507
C21	C23	1.390247
C21	C22	1.386951
C22	H42	1.082677
C22	C24	1.388273
C23	H43	1.082643
C23	C25	1.387177
C24	C26	1.387698
C24	H44	1.082146
C25	C26	1.389181
C25	H45	1.082241
C26	H46	1.081334

Solvation input


CPCM Dielectric	-0.02917962Eh
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	-1958.43543972	Eh
Nuclear Repulsion	2607.68708820	Eh
Electronic Energy	-4566.12252792	Eh
One Electron Energy	-7869.32968283	Eh
Two Electron Energy	3303.20715491	Eh
Potential Energy	-3910.98510400	Eh
Kinetic Energy	1952.54966428	Eh
Virial Ratio	2.00301440
Dispersion correction	-0.025538393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.80637	18.19822	-0.60815
y	-16.53625	14.84221	-1.69404
z	-5.51350	6.48460	0.97110
μ [Debye]			5.19837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43543972	Eh
Final Single Point Energy	-1958.46097811
CPCM Dielectric	-0.02917962	Eh
Nuclear Repulsion	2607.6870882	Eh
Dispersion correction	-0.025538393	Eh

Report data

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