Permethrin_trans_CONF391_gas

Title:	Permethrin_trans_CONF391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461215
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_CONF391_gas
Cl	3.907600	-2.700345	-2.918022
Cl	5.426776	-0.673740	-1.536634
O	-1.533031	-1.022944	-0.157754
O	-0.946224	-2.784831	-1.400562
O	-3.061841	3.656349	0.805364
C	1.350662	-2.966053	0.746625
C	1.867381	-2.388718	-0.539593
C	0.631915	-1.796577	0.107585
C	2.073734	-2.674613	2.040764
C	0.758578	-4.353858	0.705768
C	3.098582	-1.592139	-0.600083
C	-0.672143	-1.950647	-0.579782
C	4.015319	-1.657018	-1.558015
C	-2.825450	-1.005982	-0.752858
C	-3.581044	0.175400	-0.216770
C	-2.928197	1.369144	0.063560
C	-4.957571	0.089504	-0.049010
C	-3.650843	2.458723	0.530297
C	-5.673791	1.192633	0.389951
C	-5.027190	2.378935	0.691604
C	-1.806130	3.692474	1.339642
C	-1.417690	2.845738	2.371422
C	-0.930209	4.649925	0.849761
C	-0.141520	2.958723	2.899487
C	0.340209	4.758805	1.395058
C	0.744008	3.910894	2.415264
H	1.661054	-2.990782	-1.416980
H	0.755576	-0.847857	0.618552
H	2.935366	-3.334297	2.154850
H	2.431105	-1.648076	2.113423
H	1.409694	-2.844710	2.889367
H	0.010844	-4.478697	1.491240
H	0.288135	-4.587348	-0.245706
H	1.544817	-5.090272	0.879237
H	3.289056	-0.882850	0.195926
H	-2.732916	-0.940259	-1.841059
H	-3.357930	-1.934925	-0.533388
H	-1.857578	1.448824	-0.071099
H	-5.472602	-0.839938	-0.258377
H	-6.745585	1.122046	0.518882
H	-5.575751	3.238716	1.052519
H	-2.103666	2.104392	2.760226
H	-1.249054	5.305063	0.049736
H	0.157783	2.298603	3.702951
H	1.019885	5.508096	1.011351
H	1.737473	3.994810	2.834438

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	1.717485
Cl2	C13	1.720321
O3	C12	1.334117
O3	C14	1.422949
O4	C12	1.201941
O5	C18	1.362679
O5	C21	1.365126
C6	C10	1.509382
C6	C9	1.510816
C6	C8	1.514148
C6	C7	1.501556
C7	H27	1.083910
C7	C8	1.515205
C7	C11	1.467669
C8	H28	1.084642
C8	C12	1.482153
C9	H29	1.091150
C9	H31	1.090875
C9	H30	1.089390
C10	H32	1.091631
C10	H34	1.091132
C10	H33	1.086801
C11	C13	1.327498
C11	H35	1.083052
C14	H36	1.094104
C14	H37	1.092995
C14	C15	1.501325
C15	C16	1.389179
C15	C17	1.389370
C16	H38	1.081992
C16	C18	1.388252
C17	H39	1.083030
C17	C19	1.386561
C18	C20	1.388062
C19	H40	1.081826
C19	C20	1.384341
C20	H41	1.081851
C21	C23	1.387059
C21	C22	1.390114
C22	C24	1.385723
C22	H42	1.082278
C23	H43	1.082085
C23	C25	1.386782
C24	C26	1.387538
C24	H44	1.082079
C25	C26	1.386660
C25	H45	1.081955
C26	H46	1.081537

Total SCF energy

	Value	Units
Total Energy	-1958.42676205	Eh
Nuclear Repulsion	2460.47488330	Eh
Electronic Energy	-4418.90164535	Eh
One Electron Energy	-7573.76400867	Eh
Two Electron Energy	3154.86236332	Eh
Potential Energy	-3911.03786447	Eh
Kinetic Energy	1952.61110242	Eh
Virial Ratio	2.00297840
Dispersion correction	-0.021176375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95239	23.62429	-0.32810
y	-0.28236	0.36138	0.07902
z	22.96418	-21.88862	1.07556
μ [Debye]			2.86528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42676205	Eh
Final Single Point Energy	-1958.44793842
Nuclear Repulsion	2460.4748833	Eh
Dispersion correction	-0.021176375	Eh

Report data

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