Permethrin_trans_CONF183_gas

Title:	Permethrin_trans_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411191
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF183_gas
Cl	3.094493	-2.630394	-3.672241
Cl	5.383595	-2.108521	-1.997795
O	-0.995603	-1.873749	1.159342
O	-1.218230	-2.567413	-0.960356
O	-1.584718	3.414039	2.246951
C	1.139678	-4.459440	-0.114771
C	1.632152	-3.330497	-0.974650
C	0.789981	-3.031647	0.247930
C	2.098327	-5.164852	0.815274
C	0.097682	-5.385575	-0.694736
C	3.039493	-2.913321	-0.994492
C	-0.571562	-2.480395	0.050687
C	3.736229	-2.596897	-2.079435
C	-2.279553	-1.239404	1.131115
C	-2.164980	0.192117	0.692224
C	-1.964207	1.184258	1.643177
C	-2.240130	0.537831	-0.653193
C	-1.827785	2.509924	1.257705
C	-2.098125	1.863904	-1.029844
C	-1.887150	2.856990	-0.086155
C	-2.063249	4.688406	2.152491
C	-3.360980	4.963577	1.737981
C	-1.218328	5.715104	2.547682
C	-3.802699	6.277071	1.716790
C	-1.677406	7.023142	2.532275
C	-2.967027	7.311594	2.112517
H	1.101907	-3.219324	-1.913331
H	1.309062	-2.637705	1.114672
H	1.547720	-5.677170	1.605623
H	2.676590	-5.914392	0.272553
H	2.803664	-4.490708	1.299786
H	-0.560510	-4.892176	-1.404744
H	0.589174	-6.210693	-1.212583
H	-0.520046	-5.814556	0.096691
H	3.566087	-2.845934	-0.050558
H	-2.967335	-1.794383	0.492210
H	-2.643199	-1.297400	2.156795
H	-1.909455	0.934688	2.696162
H	-2.398714	-0.227271	-1.400576
H	-2.146556	2.132902	-2.076670
H	-1.769747	3.886796	-0.397254
H	-4.023006	4.161499	1.437944
H	-0.211828	5.482529	2.869642
H	-4.813242	6.490049	1.393908
H	-1.017128	7.821412	2.844366
H	-3.319801	8.333768	2.096013

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	1.717550
Cl2	C13	1.720172
O3	C12	1.333021
O3	C14	1.432382
O4	C12	1.203312
O5	C21	1.364524
O5	C18	1.362025
C6	C8	1.514078
C6	C9	1.510496
C6	C7	1.502143
C6	C10	1.509914
C7	C8	1.514353
C7	H27	1.083809
C7	C11	1.468005
C8	C12	1.482087
C8	H28	1.084379
C9	H31	1.089368
C9	H30	1.091212
C9	H29	1.091004
C10	H33	1.091123
C10	H32	1.086633
C10	H34	1.091773
C11	H35	1.082984
C11	C13	1.327655
C14	C15	1.501667
C14	H37	1.089780
C14	H36	1.090525
C15	C16	1.388872
C15	C17	1.391155
C16	C18	1.387296
C16	H38	1.083541
C17	C19	1.385821
C17	H39	1.081255
C18	C20	1.389222
C19	C20	1.386102
C19	H40	1.081920
C20	H41	1.082158
C21	C23	1.387147
C21	C22	1.389836
C22	C24	1.385941
C22	H42	1.082418
C23	C25	1.386345
C23	H43	1.082031
C24	H44	1.082040
C24	C26	1.387511
C25	C26	1.386551
C25	H45	1.081944
C26	H46	1.081463

Total SCF energy

	Value	Units
Total Energy	-1958.42688933	Eh
Nuclear Repulsion	2392.25392801	Eh
Electronic Energy	-4350.68081734	Eh
One Electron Energy	-7437.74448723	Eh
Two Electron Energy	3087.06366988	Eh
Potential Energy	-3911.04484213	Eh
Kinetic Energy	1952.61795279	Eh
Virial Ratio	2.00297495
Dispersion correction	-0.020977906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79752	25.33461	-0.46290
y	1.57741	-1.55278	0.02464
z	19.06147	-18.27899	0.78248
μ [Debye]			2.31172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42688933	Eh
Final Single Point Energy	-1958.44786724
Nuclear Repulsion	2392.25392801	Eh
Dispersion correction	-0.020977906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License