Cyhalothrin_gamma_CONF162_gas

Title:	Cyhalothrin_gamma_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456126
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_gamma_CONF162_gas
Cl	-3.565360	4.012893	-2.149554
F	-2.208493	5.853629	-0.177387
F	-1.887702	4.353473	1.333073
F	-3.890054	4.857690	0.717910
O	1.728886	0.239528	-1.837824
O	0.849132	1.402350	-0.147164
O	1.975708	-4.147716	0.696947
N	4.757460	-0.521583	-2.907002
C	-1.757389	0.006132	-1.334984
C	-1.795748	1.464292	-1.700923
C	-0.539554	0.650503	-1.962890
C	-1.747752	-0.428678	0.109849
C	-2.530800	-0.933493	-2.228685
C	-1.857815	2.519392	-0.685201
C	0.708314	0.835348	-1.195235
C	-2.586077	3.624972	-0.783701
C	2.972906	0.221217	-1.149489
C	-2.641110	4.678424	0.281683
C	2.959632	-0.730778	0.023208
C	3.961738	-0.195090	-2.146059
C	2.463627	-2.016606	-0.148350
C	3.423199	-0.317385	1.261295
C	2.435940	-2.888226	0.927770
C	3.406115	-1.204168	2.327825
C	2.913426	-2.488161	2.172149
C	1.164101	-4.752097	1.615205
C	1.358525	-6.107143	1.837865
C	0.143173	-4.068420	2.265326
C	0.521333	-6.782911	2.712189
C	-0.680994	-4.755893	3.143328
C	-0.498030	-6.111883	3.371678
H	-2.343582	1.688610	-2.608537
H	-0.370030	0.394959	-3.002439
H	-1.329919	-1.433710	0.193023
H	-1.174228	0.218239	0.768027
H	-2.770508	-0.465088	0.487321
H	-3.570567	-0.999583	-1.904533
H	-2.528754	-0.605334	-3.268693
H	-2.105095	-1.937629	-2.195656
H	-1.274503	2.397149	0.215238
H	3.239131	1.226239	-0.805027
H	2.099852	-2.353556	-1.111541
H	3.787147	0.692420	1.399164
H	3.773879	-0.889070	3.295098
H	2.901209	-3.173683	3.009569
H	2.157766	-6.622752	1.321599
H	-0.012311	-3.011328	2.088735
H	0.674301	-7.840360	2.882572
H	-1.476824	-4.223939	3.648037
H	-1.146357	-6.641554	4.056497

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	1.724828
F2	C18	1.333795
F3	C18	1.333656
F4	C18	1.335025
O5	C17	1.421874
O5	C15	1.345173
O6	C15	1.199906
O7	C26	1.366448
O7	C23	1.360664
N8	C20	1.148393
C9	C12	1.508872
C9	C13	1.509888
C9	C10	1.503866
C9	C11	1.514134
C10	C14	1.465872
C10	C11	1.519507
C10	H32	1.083607
C11	H33	1.083837
C11	C15	1.476698
C12	H35	1.086568
C12	H34	1.091600
C12	H36	1.090798
C13	H39	1.091148
C13	H38	1.090555
C13	H37	1.091127
C14	H40	1.079809
C14	C16	1.327545
C16	C18	1.499277
C17	H41	1.095262
C17	C20	1.464326
C17	C19	1.510526
C19	C22	1.385153
C19	C21	1.388815
C21	C23	1.385107
C21	H42	1.083330
C22	C24	1.387142
C22	H43	1.082207
C23	C25	1.391590
C24	H44	1.081737
C24	C25	1.384058
C25	H45	1.082295
C26	C27	1.386913
C26	C28	1.390096
C27	C29	1.386360
C27	H46	1.082206
C28	H47	1.082960
C28	C30	1.386635
C29	H48	1.081956
C29	C31	1.387193
C30	C31	1.387202
C30	H49	1.082151
C31	H50	1.081599

Total SCF energy

	Value	Units
Total Energy	-1928.16317582	Eh
Nuclear Repulsion	3133.52810114	Eh
Electronic Energy	-5061.69127697	Eh
One Electron Energy	-8873.64411880	Eh
Two Electron Energy	3811.95284183	Eh
Potential Energy	-3849.83763509	Eh
Kinetic Energy	1921.67445927	Eh
Virial Ratio	2.00337660
Dispersion correction	-0.025678951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85176	-11.68629	-0.83453
y	-50.56792	49.21806	-1.34986
z	8.71482	-7.80191	0.91292
μ [Debye]			4.65363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16317582	Eh
Final Single Point Energy	-1928.18885478
Nuclear Repulsion	3133.52810114	Eh
Dispersion correction	-0.025678951	Eh

Report data

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