Permethrin_trans_CONF59_water

Title:	Permethrin_trans_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417718
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_CONF59_water
Cl	4.848253	-1.506800	0.337152
Cl	5.141727	-4.341222	-0.109718
O	-1.563920	-1.982964	0.817540
O	-0.121687	-0.272956	0.837329
O	-3.495184	3.415464	0.184457
C	0.908939	-1.794436	-1.728166
C	1.864434	-1.957893	-0.579394
C	0.394954	-2.267311	-0.382378
C	0.889865	-2.814640	-2.839693
C	0.620388	-0.394701	-2.213626
C	2.822689	-3.068727	-0.523930
C	-0.421729	-1.388581	0.478582
C	4.092020	-2.975220	-0.148832
C	-2.527468	-1.213037	1.553835
C	-3.199699	-0.211721	0.658956
C	-3.022628	1.148484	0.869745
C	-3.982803	-0.652024	-0.405587
C	-3.610545	2.061308	0.002643
C	-4.576588	0.268294	-1.254053
C	-4.386394	1.629661	-1.061798
C	-2.291408	3.970129	0.537811
C	-2.347129	5.123235	1.309892
C	-1.069726	3.462168	0.110145
C	-1.171379	5.772938	1.655442
C	0.098670	4.118205	0.473910
C	0.057028	5.272302	1.244497
H	2.196952	-1.026587	-0.135496
H	0.120928	-3.315672	-0.344202
H	1.003878	-3.837825	-2.484523
H	-0.056036	-2.759950	-3.380489
H	1.690900	-2.615088	-3.553446
H	1.302722	-0.144516	-3.027394
H	-0.396666	-0.325247	-2.604154
H	0.740244	0.364976	-1.444689
H	2.470384	-4.054173	-0.804771
H	-3.239920	-1.949647	1.920731
H	-2.062643	-0.734097	2.416463
H	-2.421221	1.490083	1.703664
H	-4.130964	-1.712486	-0.567635
H	-5.187489	-0.072107	-2.079547
H	-4.839763	2.351873	-1.728822
H	-3.306440	5.509406	1.631472
H	-1.016969	2.570009	-0.501415
H	-1.220093	6.671993	2.255876
H	1.049559	3.720942	0.143020
H	0.973150	5.777189	1.520402

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	1.721722
Cl2	C13	1.723188
O3	C14	1.436434
O3	C12	1.331459
O4	C12	1.209687
O5	C21	1.371710
O5	C18	1.371168
C6	C10	1.509368
C6	C7	1.503119
C6	C9	1.508865
C6	C8	1.516224
C7	C11	1.468088
C7	C8	1.514571
C7	H27	1.083949
C8	H28	1.084255
C8	C12	1.476614
C9	H29	1.089060
C9	H30	1.090954
C9	H31	1.091293
C10	H33	1.091666
C10	H34	1.087538
C10	H32	1.091050
C11	C13	1.326892
C11	H35	1.083556
C14	C15	1.501778
C14	H37	1.090675
C14	H36	1.088483
C15	C16	1.387784
C15	C17	1.392972
C16	H38	1.083421
C16	C18	1.389518
C17	H39	1.082955
C17	C19	1.385446
C18	C20	1.386108
C19	H40	1.081903
C19	C20	1.387968
C20	H41	1.082615
C21	C22	1.388837
C21	C23	1.390478
C22	H42	1.082968
C22	C24	1.387050
C23	H43	1.082930
C23	C25	1.388474
C24	H44	1.082217
C24	C26	1.388703
C25	C26	1.388337
C25	H45	1.082357
C26	H46	1.081811

Solvation input


CPCM Dielectric	-0.03012447Eh
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	-1958.43612669	Eh
Nuclear Repulsion	2496.93664558	Eh
Electronic Energy	-4455.37277228	Eh
One Electron Energy	-7648.00531305	Eh
Two Electron Energy	3192.63254077	Eh
Potential Energy	-3910.98766699	Eh
Kinetic Energy	1952.55154029	Eh
Virial Ratio	2.00301379
Dispersion correction	-0.023207415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.98219	27.89756	-1.08463
y	13.97080	-15.11647	-1.14567
z	-10.63456	9.85634	-0.77822
μ [Debye]			4.47140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43612669	Eh
Final Single Point Energy	-1958.45933411
CPCM Dielectric	-0.03012447	Eh
Nuclear Repulsion	2496.93664558	Eh
Dispersion correction	-0.023207415	Eh

Report data

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