Cyhalothrin_CONF93_gas

Title:	Cyhalothrin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455835
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_CONF93_gas
Cl	1.548094	0.322488	-1.066438
F	3.764425	0.647189	0.918443
F	4.558379	-0.086834	-0.936618
F	4.503715	-1.371058	0.790822
O	-2.175725	-2.290506	-0.325799
O	-2.162033	-2.625476	1.885101
O	-0.866270	2.548084	-1.043777
N	-4.472419	-1.552885	-2.569456
C	0.303660	-4.057407	-0.480048
C	0.678762	-2.607064	-0.421208
C	-0.231889	-3.206088	0.647116
C	-0.572811	-4.518267	-1.621195
C	1.306158	-5.109458	-0.064264
C	2.004997	-2.121429	-0.033242
C	-1.610412	-2.698886	0.824119
C	2.466416	-0.897696	-0.268502
C	-3.350208	-1.494146	-0.210999
C	3.832926	-0.426728	0.129376
C	-2.987303	-0.088477	0.199463
C	-3.972823	-1.531508	-1.535651
C	-2.132042	0.647031	-0.606183
C	-3.442456	0.429391	1.403162
C	-1.719210	1.909803	-0.204324
C	-3.036236	1.696465	1.787185
C	-2.175658	2.442796	0.997035
C	-0.413882	3.800809	-0.712944
C	0.775782	3.934648	-0.014364
C	-1.137187	4.913418	-1.113634
C	1.246757	5.205737	0.279905
C	-0.656750	6.178809	-0.812065
C	0.532720	6.328200	-0.113773
H	0.163033	-1.980716	-1.138343
H	0.227115	-3.394232	1.610737
H	0.056731	-4.874834	-2.437602
H	-1.208608	-5.348291	-1.309539
H	-1.212666	-3.736939	-2.020021
H	1.885548	-4.831807	0.815926
H	0.791431	-6.040479	0.176139
H	2.006015	-5.316915	-0.875117
H	2.660882	-2.804123	0.492188
H	-4.049740	-1.930443	0.508644
H	-1.772975	0.251773	-1.548958
H	-4.089266	-0.156672	2.041940
H	-3.381579	2.110646	2.724785
H	-1.863282	3.425312	1.323621
H	1.330976	3.054296	0.283048
H	-2.061083	4.785791	-1.662923
H	2.178433	5.316419	0.818533
H	-1.214919	7.050557	-1.126590
H	0.905738	7.316923	0.116979

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	1.723040
F2	C18	1.334398
F3	C18	1.333474
F4	C18	1.333877
O5	C17	1.423650
O5	C15	1.344866
O6	C15	1.198064
O7	C26	1.372379
O7	C23	1.356315
N8	C20	1.148393
C9	C10	1.499219
C9	C13	1.511519
C9	C11	1.510647
C9	C12	1.510897
C10	C14	1.464670
C10	H32	1.082853
C10	C11	1.526247
C11	H33	1.083812
C11	C15	1.479496
C12	H36	1.085795
C12	H35	1.091012
C12	H34	1.090864
C13	H39	1.091018
C13	H38	1.090659
C13	H37	1.089733
C14	H40	1.082743
C14	C16	1.328826
C16	C18	1.499156
C17	C19	1.508670
C17	H41	1.094343
C17	C20	1.464154
C19	C22	1.387171
C19	C21	1.386185
C21	H42	1.083505
C21	C23	1.387989
C22	C24	1.384906
C22	H43	1.081605
C23	C25	1.391291
C24	C25	1.386341
C24	H44	1.081620
C25	H45	1.081469
C26	C27	1.386083
C26	C28	1.386226
C27	C29	1.387112
C27	H46	1.082457
C28	C30	1.386715
C28	H47	1.082401
C29	H48	1.081846
C29	C31	1.387355
C30	H49	1.081861
C30	C31	1.387360
C31	H50	1.081648

Total SCF energy

	Value	Units
Total Energy	-1928.16154864	Eh
Nuclear Repulsion	3288.11092384	Eh
Electronic Energy	-5216.27247248	Eh
One Electron Energy	-9183.16973290	Eh
Two Electron Energy	3966.89726043	Eh
Potential Energy	-3849.84886680	Eh
Kinetic Energy	1921.68731816	Eh
Virial Ratio	2.00336903
Dispersion correction	-0.028085306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33020	21.84158	0.51138
y	-7.43209	7.32933	-0.10276
z	1.88375	-1.01609	0.86765
μ [Debye]			2.57324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16154864	Eh
Final Single Point Energy	-1928.18963395
Nuclear Repulsion	3288.11092384	Eh
Dispersion correction	-0.028085306	Eh

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