Permethrin_trans_CONF2_water

Title:	Permethrin_trans_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461433
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_CONF2_water
Cl	1.338927	0.173690	1.826230
Cl	4.191442	0.492193	1.663310
O	-1.630881	-2.209642	0.590328
O	-1.184091	-1.829157	-1.565206
O	-2.016095	2.831655	0.196391
C	1.579985	-3.110512	-0.918733
C	1.695045	-1.628471	-0.788249
C	0.593967	-2.347070	-0.045707
C	2.553270	-3.974788	-0.153261
C	1.167780	-3.707972	-2.240917
C	2.834424	-0.996505	-0.091991
C	-0.801657	-2.102257	-0.450736
C	2.777895	-0.220281	0.979622
C	-3.020602	-1.986255	0.357794
C	-3.346411	-0.571980	-0.035830
C	-2.517806	0.486277	0.308689
C	-4.516474	-0.322193	-0.745347
C	-2.835325	1.771741	-0.106093
C	-4.847248	0.973435	-1.108663
C	-4.000624	2.031068	-0.806688
C	-0.672261	2.737158	-0.075122
C	0.175942	3.490116	0.724165
C	-0.167089	1.975108	-1.123141
C	1.540755	3.476105	0.476245
C	1.200972	1.971364	-1.355537
C	2.061232	2.715725	-0.560728
H	1.363012	-1.068170	-1.660057
H	0.733524	-2.492291	1.018229
H	3.472697	-4.113192	-0.725162
H	2.821815	-3.546817	0.813073
H	2.124920	-4.961778	0.028420
H	2.060843	-3.997682	-2.797770
H	0.568383	-4.608110	-2.093894
H	0.603153	-3.022270	-2.867337
H	3.813106	-1.151611	-0.532873
H	-3.397442	-2.683244	-0.393294
H	-3.499417	-2.237947	1.303837
H	-1.610831	0.321098	0.875889
H	-5.165768	-1.143546	-1.022082
H	-5.758685	1.161269	-1.659192
H	-4.238003	3.039519	-1.118418
H	-0.229884	4.079988	1.536277
H	-0.818902	1.389141	-1.758381
H	2.198907	4.059821	1.106519
H	1.592948	1.376681	-2.170637
H	3.126899	2.698140	-0.744873

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	1.715397
Cl2	C13	1.724286
O3	C14	1.426639
O3	C12	1.335275
O4	C12	1.209497
O5	C21	1.374241
O5	C18	1.373336
C6	C8	1.522251
C6	C7	1.492217
C6	C10	1.508324
C6	C9	1.510034
C7	C8	1.510009
C7	H27	1.088224
C7	C11	1.477275
C8	H28	1.082832
C8	C12	1.473685
C9	H29	1.091592
C9	H30	1.090448
C9	H31	1.091165
C10	H34	1.086919
C10	H32	1.091595
C10	H33	1.091394
C11	C13	1.324414
C11	H35	1.084552
C14	H36	1.091758
C14	C15	1.503750
C14	H37	1.089775
C15	C16	1.387511
C15	C17	1.390991
C16	C18	1.387545
C16	H38	1.082406
C17	H39	1.082952
C17	C19	1.385663
C18	C20	1.384199
C19	C20	1.388002
C19	H40	1.081241
C20	H41	1.081895
C21	C22	1.387535
C21	C23	1.390778
C22	H42	1.082668
C22	C24	1.387218
C23	H43	1.082473
C23	C25	1.387665
C24	H44	1.082189
C24	C26	1.387223
C25	C26	1.387747
C25	H45	1.082442
C26	H46	1.081603

Solvation input


CPCM Dielectric	-0.02933345Eh
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	-1958.43236062	Eh
Nuclear Repulsion	2741.41002319	Eh
Electronic Energy	-4699.84238382	Eh
One Electron Energy	-8137.34365542	Eh
Two Electron Energy	3437.50127160	Eh
Potential Energy	-3911.02359440	Eh
Kinetic Energy	1952.59123378	Eh
Virial Ratio	2.00299147
Dispersion correction	-0.030334748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37392	8.78333	0.40941
y	-16.56925	14.99177	-1.57748
z	-16.97138	16.85796	-0.11342
μ [Debye]			4.15250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43236062	Eh
Final Single Point Energy	-1958.46269537
CPCM Dielectric	-0.02933345	Eh
Nuclear Repulsion	2741.41002319	Eh
Dispersion correction	-0.030334748	Eh

Report data

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