Cyhalothrin_CONF34_gas

Title:	Cyhalothrin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455780
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_CONF34_gas
Cl	2.789813	-4.440103	0.578477
F	5.645925	-3.905622	-0.075807
F	5.286487	-2.475329	-1.645802
F	4.616908	-4.513040	-1.857739
O	-1.371483	-0.017150	-1.493013
O	-1.388806	-1.635646	0.050233
O	-3.477221	3.801099	1.302832
N	-3.438612	0.935365	-3.894038
C	1.375536	-0.234843	0.723961
C	1.574135	-1.593026	0.108731
C	0.675063	-0.584582	-0.570502
C	0.612409	-0.173114	2.023416
C	2.459214	0.811335	0.621868
C	2.845591	-1.978277	-0.507573
C	-0.781369	-0.837019	-0.605039
C	3.447186	-3.153298	-0.357427
C	-2.784575	-0.111709	-1.591101
C	4.758736	-3.511000	-0.991755
C	-3.498728	0.600888	-0.465595
C	-3.131596	0.486247	-2.882613
C	-3.094678	1.873156	-0.083341
C	-4.583562	-0.007282	0.146751
C	-3.791543	2.533505	0.919628
C	-5.279856	0.669414	1.136390
C	-4.885845	1.935882	1.531015
C	-2.167251	4.151101	1.467245
C	-1.758980	5.376305	0.962143
C	-1.279427	3.344294	2.167943
C	-0.452674	5.796309	1.162011
C	0.025219	3.774181	2.355202
C	0.445825	4.997615	1.853356
H	1.041491	-2.391723	0.611332
H	1.062577	-0.083678	-1.450740
H	-0.135464	-0.956546	2.117918
H	1.306808	-0.274726	2.859046
H	0.107673	0.789012	2.123822
H	2.941899	0.837104	-0.354305
H	2.035103	1.801823	0.794925
H	3.234320	0.641116	1.371021
H	3.346868	-1.243611	-1.125847
H	-3.098929	-1.160565	-1.611431
H	-2.254103	2.354256	-0.569264
H	-4.884757	-1.005114	-0.144468
H	-6.128330	0.200477	1.615852
H	-5.419997	2.469595	2.305936
H	-2.465370	5.993619	0.423140
H	-1.608482	2.397066	2.577054
H	-0.137017	6.753624	0.769236
H	0.713873	3.151886	2.912445
H	1.463456	5.329296	2.007885

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	1.721605
F2	C18	1.334838
F3	C18	1.333759
F4	C18	1.331964
O5	C17	1.419645
O5	C15	1.344960
O6	C15	1.198402
O7	C26	1.365853
O7	C23	1.361043
N8	C20	1.148454
C9	C13	1.509725
C9	C12	1.508230
C9	C10	1.504198
C9	C11	1.512817
C10	H32	1.083621
C10	C14	1.464530
C10	C11	1.512166
C11	H33	1.084385
C11	C15	1.478550
C12	H34	1.087203
C12	H36	1.091112
C12	H35	1.091234
C13	H37	1.089295
C13	H39	1.091327
C13	H38	1.091277
C14	C16	1.328584
C14	H40	1.083178
C16	C18	1.500162
C17	C19	1.511480
C17	C20	1.464916
C17	H41	1.095140
C19	C21	1.388539
C19	C22	1.386255
C21	C23	1.388391
C21	H42	1.083580
C22	H43	1.082218
C22	C24	1.386408
C23	C25	1.388684
C24	H44	1.081524
C24	C25	1.383804
C25	H45	1.081975
C26	C28	1.389297
C26	C27	1.386700
C27	C29	1.386646
C27	H46	1.081937
C28	H47	1.083000
C28	C30	1.386351
C29	H48	1.081833
C29	C31	1.386784
C30	C31	1.387642
C30	H49	1.082596
C31	H50	1.081418

Total SCF energy

	Value	Units
Total Energy	-1928.16447335	Eh
Nuclear Repulsion	3148.78553782	Eh
Electronic Energy	-5076.95001117	Eh
One Electron Energy	-8903.86118473	Eh
Two Electron Energy	3826.91117356	Eh
Potential Energy	-3849.84784892	Eh
Kinetic Energy	1921.68337557	Eh
Virial Ratio	2.00337261
Dispersion correction	-0.026954370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.77373	26.85266	0.07893
y	40.13585	-39.24248	0.89337
z	17.99074	-16.53818	1.45256
μ [Debye]			4.33916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16447335	Eh
Final Single Point Energy	-1928.19142772
Nuclear Repulsion	3148.78553782	Eh
Dispersion correction	-0.026954370	Eh

Report data

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