Permethrin_cis_CONF52_gas

Title:	Permethrin_cis_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461068
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_CONF52_gas
Cl	0.070088	1.221284	2.168325
Cl	-1.739009	-1.027468	2.094257
O	0.788642	2.631052	-1.281124
O	-0.893203	1.163329	-1.428899
O	1.538830	-2.566536	0.720632
C	-2.717689	3.446956	-0.433140
C	-2.163148	2.806720	0.794100
C	-1.220620	3.256120	-0.317051
C	-3.190486	4.876496	-0.303464
C	-3.539069	2.644058	-1.411911
C	-2.370528	1.373886	1.093343
C	-0.467553	2.228310	-1.067750
C	-1.468930	0.623887	1.710176
C	1.699502	1.660294	-1.805160
C	2.184142	0.747190	-0.714617
C	1.640162	-0.522229	-0.563794
C	3.140155	1.202382	0.186565
C	2.062650	-1.334072	0.481619
C	3.548893	0.388278	1.230180
C	3.019062	-0.882315	1.380097
C	1.055481	-3.328101	-0.303018
C	1.793775	-3.559180	-1.457300
C	-0.181702	-3.928541	-0.126964
C	1.280756	-4.396295	-2.435242
C	-0.677696	-4.773610	-1.107701
C	0.046951	-5.008228	-2.266184
H	-2.104544	3.436194	1.678372
H	-0.646088	4.148472	-0.099020
H	-4.229368	4.908174	0.029300
H	-2.596389	5.442393	0.415237
H	-3.131744	5.393430	-1.262590
H	-4.589473	2.672873	-1.115312
H	-3.470350	3.079765	-2.409829
H	-3.234360	1.604964	-1.489486
H	-3.308135	0.909420	0.815260
H	1.243176	1.099700	-2.622358
H	2.523470	2.246170	-2.211882
H	0.869825	-0.858861	-1.245136
H	3.562657	2.193149	0.073871
H	4.294162	0.739949	1.931374
H	3.333218	-1.524250	2.192399
H	2.762719	-3.094631	-1.588551
H	-0.743867	-3.733324	0.776087
H	1.856650	-4.576711	-3.333353
H	-1.641137	-5.245023	-0.965379
H	-0.344876	-5.664511	-3.031336

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	1.713289
Cl2	C13	1.716809
O3	C14	1.430612
O3	C12	1.336322
O4	C12	1.202411
O5	C18	1.360324
O5	C21	1.364356
C6	C10	1.509074
C6	C9	1.511270
C6	C8	1.513642
C6	C7	1.491153
C7	H27	1.087018
C7	C8	1.524787
C7	C11	1.478366
C8	H28	1.083474
C8	C12	1.478869
C9	H30	1.090744
C9	H29	1.091335
C9	H31	1.091143
C10	H33	1.091056
C10	H32	1.091856
C10	H34	1.085625
C11	H35	1.082666
C11	C13	1.325089
C14	H37	1.089769
C14	C15	1.502637
C14	H36	1.091014
C15	C16	1.389276
C15	C17	1.390428
C16	H38	1.082112
C16	C18	1.389415
C17	H39	1.082971
C17	C19	1.385267
C18	C20	1.387830
C19	H40	1.082022
C19	C20	1.384775
C20	H41	1.081947
C21	C23	1.386414
C21	C22	1.389548
C22	H42	1.082536
C22	C24	1.385756
C23	H43	1.081499
C23	C25	1.386361
C24	C26	1.387558
C24	H44	1.082038
C25	H45	1.081991
C25	C26	1.386449
C26	H46	1.081524

Total SCF energy

	Value	Units
Total Energy	-1958.42106695	Eh
Nuclear Repulsion	2720.05476779	Eh
Electronic Energy	-4678.47583474	Eh
One Electron Energy	-8094.36758688	Eh
Two Electron Energy	3415.89175214	Eh
Potential Energy	-3911.06956811	Eh
Kinetic Energy	1952.64850116	Eh
Virial Ratio	2.00295627
Dispersion correction	-0.027848036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56842	6.40483	-0.16359
y	11.70718	-10.78521	0.92198
z	-19.05628	18.63454	-0.42174
μ [Debye]			2.61035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42106695	Eh
Final Single Point Energy	-1958.44891498
Nuclear Repulsion	2720.05476779	Eh
Dispersion correction	-0.027848036	Eh

Report data

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