Permethrin_cis_CONF44_octanol

Title:	Permethrin_cis_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418070
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_CONF44_octanol
Cl	-1.486812	-0.320138	0.582716
Cl	-1.945824	-0.646976	-2.251926
O	0.852677	2.781591	0.985378
O	0.028363	2.979714	-1.079785
O	2.165803	-2.286362	1.355142
C	-2.590904	3.946557	0.224897
C	-2.655711	2.460256	0.280896
C	-1.419912	3.185592	0.816645
C	-3.427338	4.689810	1.240958
C	-2.492836	4.676097	-1.091635
C	-2.551649	1.611184	-0.924254
C	-0.136830	2.986113	0.116259
C	-2.065682	0.379388	-0.878104
C	2.149234	2.464301	0.458126
C	2.213259	1.051795	-0.051656
C	2.123160	-0.003681	0.849095
C	2.344749	0.781802	-1.408981
C	2.182511	-1.313620	0.397190
C	2.402154	-0.531771	-1.851608
C	2.327883	-1.588579	-0.957266
C	1.589204	-3.505708	1.137419
C	2.201011	-4.594369	1.745141
C	0.413751	-3.670002	0.413911
C	1.628320	-5.852622	1.635073
C	-0.142452	-4.936914	0.305209
C	0.456669	-6.031801	0.912619
H	-3.270837	2.037439	1.070445
H	-1.338338	3.212737	1.896775
H	-4.442685	4.835355	0.867244
H	-3.496830	4.151950	2.187344
H	-3.004494	5.674665	1.447985
H	-3.498116	4.870080	-1.470920
H	-2.004816	5.642569	-0.954238
H	-1.948362	4.140580	-1.863283
H	-2.889506	1.992092	-1.880648
H	2.436774	3.177836	-0.315539
H	2.823005	2.599469	1.303361
H	2.020344	0.187428	1.911410
H	2.408584	1.595032	-2.120390
H	2.510700	-0.740581	-2.907940
H	2.391008	-2.607339	-1.317790
H	3.116672	-4.452579	2.305785
H	-0.074195	-2.828322	-0.060053
H	2.107251	-6.696943	2.114142
H	-1.060326	-5.061442	-0.254912
H	0.011998	-7.014491	0.826843

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	1.720006
Cl2	C13	1.719063
O3	C14	1.435175
O3	C12	1.332787
O4	C12	1.207415
O5	C21	1.366263
O5	C18	1.365349
C6	C8	1.516725
C6	C10	1.508344
C6	C9	1.511432
C6	C7	1.488767
C7	H27	1.086527
C7	C11	1.477883
C7	C8	1.529816
C8	C12	1.475341
C8	H28	1.083546
C9	H31	1.091603
C9	H29	1.091684
C9	H30	1.090765
C10	H33	1.091380
C10	H34	1.085666
C10	H32	1.091822
C11	C13	1.324996
C11	H35	1.083479
C14	H37	1.089339
C14	C15	1.503047
C14	H36	1.091040
C15	C17	1.390150
C15	C16	1.390503
C16	H38	1.084254
C16	C18	1.386968
C17	C19	1.387331
C17	H39	1.082368
C18	C20	1.389707
C19	H40	1.082230
C19	C20	1.386437
C20	H41	1.082513
C21	C22	1.388818
C21	C23	1.390017
C22	H42	1.082987
C22	C24	1.386828
C23	H43	1.082201
C23	C25	1.387892
C24	H44	1.082479
C24	C26	1.388096
C25	H45	1.082467
C25	C26	1.388046
C26	H46	1.082021

Solvation input


CPCM Dielectric	-0.02392838Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44455768	Eh
Nuclear Repulsion	2668.74547369	Eh
Electronic Energy	-4627.19003137	Eh
One Electron Energy	-7992.61608473	Eh
Two Electron Energy	3365.42605336	Eh
Potential Energy	-3911.02600210	Eh
Kinetic Energy	1952.58144442	Eh
Virial Ratio	2.00300275
Dispersion correction	-0.027020531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05060	0.39759	-0.65301
y	15.54479	-14.79830	0.74649
z	4.69627	-4.21667	0.47961
μ [Debye]			2.80024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44455768	Eh
Final Single Point Energy	-1958.47157821
CPCM Dielectric	-0.02392838	Eh
Nuclear Repulsion	2668.74547369	Eh
Dispersion correction	-0.027020531	Eh

Report data

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