Permethrin_cis_CONF126_gas

Title:	Permethrin_cis_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460982
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF126_gas
Cl	-0.576744	0.254327	1.482248
Cl	-2.104042	-1.246292	-0.458537
O	1.181134	3.230305	-0.252437
O	-0.324502	2.349149	-1.654794
O	1.513471	-2.210557	-1.181468
C	-2.440620	3.957382	-0.077784
C	-2.268320	2.667541	0.650987
C	-1.045850	3.513472	0.305376
C	-2.976802	5.123001	0.722049
C	-2.896744	3.973420	-1.516271
C	-2.498299	1.363361	-0.005472
C	-0.063792	2.968833	-0.657418
C	-1.827510	0.264028	0.306136
C	2.247758	2.571970	-0.944517
C	2.455108	1.189078	-0.395123
C	1.903796	0.084613	-1.026273
C	3.166481	1.021354	0.789891
C	2.069258	-1.185054	-0.482891
C	3.331911	-0.245250	1.319964
C	2.792800	-1.357502	0.689317
C	1.376252	-3.440867	-0.602132
C	2.032349	-4.513275	-1.185627
C	0.564746	-3.626838	0.510124
C	1.869161	-5.785153	-0.655805
C	0.416987	-4.900703	1.035246
C	1.066811	-5.982909	0.457328
H	-2.507464	2.678307	1.711074
H	-0.597909	4.038168	1.140844
H	-2.646127	5.094562	1.761130
H	-2.647602	6.071705	0.295381
H	-4.068151	5.118597	0.722708
H	-3.987973	3.976610	-1.552955
H	-2.551016	4.882400	-2.010843
H	-2.537518	3.130464	-2.098601
H	-3.252941	1.287747	-0.778049
H	2.061518	2.553671	-2.018860
H	3.123979	3.192918	-0.759927
H	1.327554	0.200605	-1.934957
H	3.593234	1.880286	1.292690
H	3.894881	-0.379834	2.234187
H	2.942274	-2.341211	1.113178
H	2.658795	-4.348199	-2.052431
H	0.051003	-2.784697	0.954911
H	2.378696	-6.622671	-1.113889
H	-0.216232	-5.047340	1.900361
H	0.943735	-6.974978	0.870325

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	1.716901
Cl2	C13	1.715302
O3	C14	1.431805
O3	C12	1.334997
O4	C12	1.202804
O5	C21	1.366793
O5	C18	1.359620
C6	C10	1.509156
C6	C8	1.513027
C6	C9	1.511917
C6	C7	1.491471
C7	H27	1.086780
C7	C11	1.478078
C7	C8	1.526263
C8	C12	1.479203
C8	H28	1.083496
C9	H30	1.091081
C9	H29	1.090800
C9	H31	1.091358
C10	H33	1.091043
C10	H32	1.091850
C10	H34	1.085692
C11	H35	1.082625
C11	C13	1.324987
C14	C15	1.502404
C14	H36	1.090520
C14	H37	1.089685
C15	C17	1.392279
C15	C16	1.386412
C16	H38	1.082227
C16	C18	1.390933
C17	C19	1.382979
C17	H39	1.082908
C18	C20	1.388281
C19	H40	1.082059
C19	C20	1.387610
C20	H41	1.081519
C21	C23	1.389331
C21	C22	1.385997
C22	H42	1.082143
C22	C24	1.387449
C23	H43	1.082113
C23	C25	1.385755
C24	H44	1.082083
C24	C26	1.386340
C25	H45	1.082078
C25	C26	1.388319
C26	H46	1.081626

Total SCF energy

	Value	Units
Total Energy	-1958.42154851	Eh
Nuclear Repulsion	2702.16115385	Eh
Electronic Energy	-4660.58270236	Eh
One Electron Energy	-8058.46613017	Eh
Two Electron Energy	3397.88342781	Eh
Potential Energy	-3911.05952084	Eh
Kinetic Energy	1952.63797234	Eh
Virial Ratio	2.00296193
Dispersion correction	-0.028128775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43032	0.34439	-0.08593
y	15.76127	-15.16493	0.59634
z	-0.79168	1.47321	0.68153
μ [Debye]			2.31218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42154851	Eh
Final Single Point Energy	-1958.44967728
Nuclear Repulsion	2702.16115385	Eh
Dispersion correction	-0.028128775	Eh

Report data

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