Permethrin_cis_CONF5_gas

Title:	Permethrin_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418114
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF5_gas
Cl	-4.155269	-0.869014	1.047855
Cl	-3.432861	-1.710005	-1.612124
O	1.393270	2.616417	0.132364
O	0.057466	1.935800	-1.532901
O	2.979839	-2.300880	0.162150
C	-2.210438	2.843498	0.445648
C	-2.035684	1.367707	0.650926
C	-0.821642	2.285045	0.672779
C	-2.793868	3.621608	1.600875
C	-2.632299	3.372453	-0.901949
C	-2.285445	0.395689	-0.424511
C	0.216634	2.249851	-0.380652
C	-3.175096	-0.583714	-0.340484
C	2.565546	2.521525	-0.678313
C	3.372265	1.316815	-0.282981
C	2.777513	0.059477	-0.270634
C	4.706812	1.449105	0.072457
C	3.509678	-1.048844	0.127453
C	5.442937	0.328003	0.431659
C	4.850213	-0.920624	0.474169
C	1.640486	-2.458172	0.399098
C	0.911228	-3.240542	-0.481571
C	1.032152	-1.893080	1.513648
C	-0.436521	-3.465175	-0.240748
C	-0.316768	-2.117826	1.736897
C	-1.055681	-2.904634	0.864782
H	-2.306791	1.010990	1.638360
H	-0.414068	2.460479	1.661156
H	-3.884211	3.590652	1.569621
H	-2.479509	3.221235	2.565511
H	-2.487201	4.668163	1.559802
H	-2.340415	4.418844	-1.005259
H	-2.208255	2.828147	-1.740247
H	-3.718850	3.322332	-0.987424
H	-1.725529	0.471722	-1.346071
H	2.298606	2.488692	-1.735642
H	3.134293	3.434491	-0.499751
H	1.747293	-0.063038	-0.580167
H	5.174360	2.425834	0.074832
H	6.484552	0.432572	0.704750
H	5.411094	-1.795510	0.774925
H	1.400669	-3.669468	-1.346005
H	1.608052	-1.285305	2.199987
H	-1.007565	-4.072093	-0.930232
H	-0.793571	-1.677713	2.603066
H	-2.107360	-3.077706	1.046112

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	1.723259
Cl2	C13	1.718151
O3	C12	1.334926
O3	C14	1.428437
O4	C12	1.204840
O5	C21	1.369216
O5	C18	1.359973
C6	C7	1.500212
C6	C8	1.514005
C6	C10	1.507905
C6	C9	1.510098
C7	C8	1.521803
C7	H27	1.084330
C7	C11	1.470974
C8	H28	1.083413
C8	C12	1.479518
C9	H31	1.091334
C9	H29	1.091230
C9	H30	1.090707
C10	H32	1.091239
C10	H34	1.091060
C10	H33	1.085737
C11	H35	1.080999
C11	C13	1.325809
C14	C15	1.502800
C14	H36	1.090999
C14	H37	1.090351
C15	C17	1.387391
C15	C16	1.390964
C16	H38	1.082670
C16	C18	1.386692
C17	C19	1.388444
C17	H39	1.082869
C18	C20	1.390571
C19	H40	1.081885
C19	C20	1.382823
C20	H41	1.081881
C21	C23	1.389828
C21	C22	1.385459
C22	H42	1.082024
C22	C24	1.387402
C23	C25	1.385618
C23	H43	1.082641
C24	C26	1.385555
C24	H44	1.081586
C25	H45	1.082261
C25	C26	1.387676
C26	H46	1.081140

Total SCF energy

	Value	Units
Total Energy	-1958.42453633	Eh
Nuclear Repulsion	2660.13204713	Eh
Electronic Energy	-4618.55658346	Eh
One Electron Energy	-7973.52034811	Eh
Two Electron Energy	3354.96376465	Eh
Potential Energy	-3911.04645099	Eh
Kinetic Energy	1952.62191466	Eh
Virial Ratio	2.00297171
Dispersion correction	-0.027345096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45212	-13.18778	0.26433
y	21.36106	-20.31837	1.04269
z	5.49452	-4.86320	0.63132
μ [Debye]			3.17026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42453633	Eh
Final Single Point Energy	-1958.45188143
Nuclear Repulsion	2660.13204713	Eh
Dispersion correction	-0.027345096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License