Permethrin_trans_CONF87_water

Title:	Permethrin_trans_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410876
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_CONF87_water
Cl	2.800427	-5.179258	0.622832
Cl	4.512407	-5.205588	-1.698472
O	-1.331424	-0.934868	-1.943015
O	-1.138596	-2.044311	-0.012550
O	-1.103313	3.271445	0.692157
C	1.819730	-0.927300	-0.460827
C	1.763511	-2.430167	-0.526998
C	0.801729	-1.608323	-1.353577
C	2.925250	-0.178285	-1.163053
C	1.393112	-0.269436	0.829173
C	2.797253	-3.207215	-1.220626
C	-0.633579	-1.581916	-1.008208
C	3.294872	-4.367331	-0.812169
C	-2.702490	-0.649535	-1.658353
C	-2.847738	0.349734	-0.543680
C	-1.953545	1.408470	-0.432512
C	-3.891080	0.237008	0.367142
C	-2.087010	2.324207	0.600281
C	-4.029633	1.175332	1.380810
C	-3.126521	2.219224	1.516696
C	-1.367516	4.543858	1.127625
C	-2.520448	5.234623	0.774755
C	-0.379352	5.154360	1.888163
C	-2.676373	6.547344	1.198578
C	-0.543886	6.470736	2.292986
C	-1.693667	7.171698	1.955454
H	1.329722	-2.902010	0.347103
H	1.009340	-1.533227	-2.415293
H	3.167549	-0.590407	-2.141573
H	2.632430	0.862078	-1.313193
H	3.834679	-0.182593	-0.559766
H	2.263484	-0.138551	1.474347
H	0.972191	0.720212	0.640216
H	0.660000	-0.847609	1.387807
H	3.192193	-2.811358	-2.148615
H	-3.095638	-0.244842	-2.590648
H	-3.254363	-1.565054	-1.437353
H	-1.135302	1.523867	-1.133478
H	-4.588562	-0.587885	0.292949
H	-4.839040	1.081406	2.092650
H	-3.231154	2.925141	2.330357
H	-3.287751	4.766608	0.171181
H	0.514674	4.603136	2.151024
H	-3.573226	7.086941	0.923934
H	0.230898	6.946323	2.879884
H	-1.821270	8.196944	2.275862

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	1.721316
Cl2	C13	1.723543
O3	C12	1.333988
O3	C14	1.429080
O4	C12	1.208382
O5	C21	1.370573
O5	C18	1.368708
C6	C7	1.505373
C6	C8	1.515626
C6	C10	1.509599
C6	C9	1.508748
C7	H27	1.083910
C7	C11	1.467496
C7	C8	1.511187
C8	C12	1.476511
C8	H28	1.084427
C9	H29	1.089061
C9	H30	1.091165
C9	H31	1.091345
C10	H32	1.091296
C10	H33	1.091917
C10	H34	1.088030
C11	C13	1.326775
C11	H35	1.083441
C14	C15	1.504038
C14	H36	1.089732
C14	H37	1.091595
C15	C16	1.390274
C15	C17	1.389556
C16	H38	1.083601
C16	C18	1.386740
C17	C19	1.388226
C17	H39	1.082790
C18	C20	1.389756
C19	H40	1.081979
C19	C20	1.387006
C20	H41	1.082271
C21	C22	1.389578
C21	C23	1.388380
C22	H42	1.082633
C22	C24	1.388227
C23	C25	1.387011
C23	H43	1.082694
C24	C26	1.388665
C24	H44	1.082100
C25	H45	1.082092
C25	C26	1.388262
C26	H46	1.081699

Solvation input


CPCM Dielectric	-0.03162708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43603477	Eh
Nuclear Repulsion	2455.08070854	Eh
Electronic Energy	-4413.51674330	Eh
One Electron Energy	-7564.18990732	Eh
Two Electron Energy	3150.67316402	Eh
Potential Energy	-3910.98758799	Eh
Kinetic Energy	1952.55155322	Eh
Virial Ratio	2.00301374
Dispersion correction	-0.022946146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.53330	17.92368	-0.60962
y	39.73931	-37.84019	1.89912
z	4.37143	-5.19166	-0.82023
μ [Debye]			5.48173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43603477	Eh
Final Single Point Energy	-1958.45898091
CPCM Dielectric	-0.03162708	Eh
Nuclear Repulsion	2455.08070854	Eh
Dispersion correction	-0.022946146	Eh

Report data

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