Permethrin_trans_CONF2_gas

Title:	Permethrin_trans_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461176
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_gas
Cl	1.300257	0.198035	1.730430
Cl	4.146032	0.548381	1.537968
O	-1.648026	-2.235479	0.553000
O	-1.195154	-1.967035	-1.620335
O	-2.000795	2.816285	0.285447
C	1.579875	-3.175791	-0.906727
C	1.669540	-1.684459	-0.830048
C	0.580079	-2.398219	-0.069906
C	2.573052	-3.990836	-0.111247
C	1.185941	-3.825791	-2.210135
C	2.798899	-1.008936	-0.157968
C	-0.820806	-2.180033	-0.498728
C	2.737989	-0.204155	0.893937
C	-3.025233	-1.994835	0.306052
C	-3.335055	-0.569007	-0.064796
C	-2.502679	0.472522	0.314155
C	-4.498533	-0.291713	-0.773739
C	-2.812479	1.774322	-0.056732
C	-4.822613	1.014778	-1.098101
C	-3.975246	2.056894	-0.754530
C	-0.671223	2.764893	-0.016176
C	0.171457	3.540904	0.768529
C	-0.158937	2.020491	-1.073363
C	1.529983	3.565410	0.499804
C	1.203803	2.056120	-1.326767
C	2.055844	2.821398	-0.545708
H	1.317662	-1.166197	-1.719569
H	0.709828	-2.493621	1.000956
H	3.489498	-4.146807	-0.683710
H	2.848312	-3.513100	0.829128
H	2.160125	-4.973231	0.122254
H	2.081841	-4.028383	-2.799844
H	0.689294	-4.781142	-2.032190
H	0.521056	-3.210223	-2.809190
H	3.780081	-1.157470	-0.595638
H	-3.400617	-2.668489	-0.468708
H	-3.519539	-2.257321	1.242972
H	-1.595889	0.281380	0.874158
H	-5.149182	-1.100315	-1.083750
H	-5.730036	1.223630	-1.649146
H	-4.203502	3.078161	-1.028737
H	-0.243434	4.116667	1.585453
H	-0.805992	1.413374	-1.693243
H	2.182482	4.165474	1.120145
H	1.599786	1.476993	-2.151032
H	3.118290	2.834169	-0.746198

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	1.711301
Cl2	C13	1.721532
O3	C14	1.419715
O3	C12	1.339216
O4	C12	1.201460
O5	C21	1.364324
O5	C18	1.364406
C6	C8	1.518051
C6	C7	1.495992
C6	C10	1.508826
C6	C9	1.511121
C7	C8	1.508043
C7	H27	1.087962
C7	C11	1.477658
C8	H28	1.082904
C8	C12	1.481206
C9	H30	1.090094
C9	H29	1.091748
C9	H31	1.090931
C10	H33	1.091338
C10	H32	1.091530
C10	H34	1.086215
C11	H35	1.084590
C11	C13	1.325853
C14	H36	1.093150
C14	C15	1.505491
C14	H37	1.091355
C15	C16	1.386087
C15	C17	1.390386
C16	C18	1.388602
C16	H38	1.082777
C17	H39	1.083184
C17	C19	1.384614
C18	C20	1.385206
C19	C20	1.386390
C19	H40	1.081983
C20	H41	1.081793
C21	C22	1.388548
C21	C23	1.390761
C22	H42	1.082129
C22	C24	1.385066
C23	H43	1.082369
C23	C25	1.386558
C24	H44	1.081968
C24	C26	1.386787
C25	C26	1.386246
C25	H45	1.082406
C26	H46	1.081273

Total SCF energy

	Value	Units
Total Energy	-1958.42225362	Eh
Nuclear Repulsion	2739.92010260	Eh
Electronic Energy	-4698.34235621	Eh
One Electron Energy	-8133.39964971	Eh
Two Electron Energy	3435.05729350	Eh
Potential Energy	-3911.05786653	Eh
Kinetic Energy	1952.63561292	Eh
Virial Ratio	2.00296350
Dispersion correction	-0.030112752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05421	8.19564	0.14143
y	-16.73601	15.83186	-0.90414
z	-16.21542	16.11836	-0.09706
μ [Debye]			2.33914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42225362	Eh
Final Single Point Energy	-1958.45236637
Nuclear Repulsion	2739.9201026	Eh
Dispersion correction	-0.030112752	Eh

Report data

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