Cyhalothrin_CONF87_octanol

Title:	Cyhalothrin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455995
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF87_octanol
Cl	2.061712	-0.147074	-1.235544
F	4.849411	-0.613434	-0.325660
F	4.367912	-1.619415	1.516605
F	3.781660	0.430202	1.214905
O	-2.246285	-2.248922	-0.264026
O	-2.396205	-2.356771	1.958486
O	-0.435035	2.370232	-0.706556
N	-4.274996	-1.467358	-2.753337
C	0.161655	-4.123186	-0.062812
C	0.621166	-2.693122	-0.074992
C	-0.423128	-3.157626	0.939171
C	-0.629761	-4.613082	-1.251458
C	1.051670	-5.194291	0.523011
C	1.921568	-2.262722	0.438494
C	-1.775771	-2.570229	0.948811
C	2.605569	-1.202653	0.020663
C	-3.392432	-1.406802	-0.296532
C	3.906275	-0.757804	0.610483
C	-3.033071	0.007366	0.096046
C	-3.871157	-1.456161	-1.678508
C	-1.930641	0.606849	-0.495314
C	-3.773157	0.677323	1.059801
C	-1.548799	1.883123	-0.103353
C	-3.389314	1.956716	1.431609
C	-2.277592	2.565330	0.866599
C	-0.021760	3.658075	-0.475686
C	-0.728780	4.730816	-1.000896
C	1.150199	3.853375	0.238701
C	-0.251582	6.017877	-0.798086
C	1.621915	5.145935	0.426730
C	0.921761	6.229622	-0.084645
H	0.227253	-2.105012	-0.894919
H	-0.058203	-3.291339	1.951217
H	-1.361373	-5.363569	-0.945817
H	-1.154700	-3.823657	-1.783626
H	0.048745	-5.086755	-1.963632
H	1.559932	-4.880720	1.434210
H	0.458985	-6.076236	0.771814
H	1.811348	-5.497780	-0.199451
H	2.354016	-2.842789	1.244894
H	-4.192543	-1.792079	0.343232
H	-1.350898	0.092085	-1.253159
H	-4.630889	0.203967	1.520591
H	-3.953406	2.489178	2.186215
H	-1.990380	3.556305	1.192201
H	-1.638476	4.563568	-1.565168
H	1.694468	3.002920	0.630967
H	-0.799000	6.858160	-1.205343
H	2.540499	5.302316	0.977799
H	1.291531	7.235584	0.066479

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	C16	1.728607
F2	C18	1.336679
F3	C18	1.332869
F4	C18	1.338736
O5	C15	1.339998
O5	C17	1.422630
O6	C15	1.204137
O7	C23	1.357055
O7	C26	1.372092
N8	C20	1.148246
C9	C13	1.510821
C9	C10	1.502126
C9	C11	1.509386
C9	C12	1.509707
C10	C14	1.462859
C10	H32	1.083199
C10	C11	1.528018
C11	C15	1.474711
C11	H33	1.084106
C12	H34	1.091743
C12	H35	1.087178
C12	H36	1.091755
C13	H37	1.089468
C13	H38	1.091332
C13	H39	1.091406
C14	C16	1.328979
C14	H40	1.083407
C16	C18	1.495866
C17	C20	1.463377
C17	C19	1.511003
C17	H41	1.094493
C19	C21	1.387241
C19	C22	1.387585
C21	H42	1.084165
C21	C23	1.388637
C22	C24	1.386515
C22	H43	1.082635
C23	C25	1.391888
C24	C25	1.387650
C24	H44	1.082195
C25	H45	1.081914
C26	C28	1.386354
C26	C27	1.387983
C27	C29	1.387579
C27	H46	1.083477
C28	C30	1.388734
C28	H47	1.083224
C29	C31	1.389449
C29	H48	1.082405
C30	H49	1.082557
C30	C31	1.387839
C31	H50	1.082371

Solvation input


CPCM Dielectric	-0.03339132Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18577225	Eh
Nuclear Repulsion	3263.82436721	Eh
Electronic Energy	-5192.01013945	Eh
One Electron Energy	-9134.84917429	Eh
Two Electron Energy	3942.83903484	Eh
Potential Energy	-3849.79435144	Eh
Kinetic Energy	1921.60857919	Eh
Virial Ratio	2.00342275
Dispersion correction	-0.027350699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.87143	24.05925	0.18781
y	-4.90944	4.49490	-0.41454
z	1.87327	-0.61439	1.25888
μ [Debye]			3.40251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18577225	Eh
Final Single Point Energy	-1928.21312294
CPCM Dielectric	-0.03339132	Eh
Nuclear Repulsion	3263.82436721	Eh
Dispersion correction	-0.027350699	Eh

Report data

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