Cyfluthrin_CONF140_gas

Title:	Cyfluthrin_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454896
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF140_gas
Cl	-0.408653	0.047982	2.202275
Cl	-3.055817	-0.612701	3.158189
F	2.740650	-2.726178	2.010196
O	0.818054	2.227450	-1.032429
O	1.266964	3.374779	0.833820
O	1.476162	-2.942426	-0.301262
N	2.645379	1.479981	-3.687474
C	-2.139694	2.934953	-0.590598
C	-1.803432	1.599249	-0.019952
C	-0.982312	2.810359	0.382842
C	-3.338691	3.674227	-0.042649
C	-1.918599	3.181849	-2.063288
C	-2.631546	0.917299	0.998195
C	0.465817	2.863503	0.102604
C	-2.105475	0.211866	1.992016
C	2.189046	1.853790	-1.143142
C	2.430831	0.604714	-0.334820
C	2.433428	1.648870	-2.571313
C	1.873791	-0.599322	-0.756926
C	3.097987	0.678452	0.876194
C	1.974134	-1.731010	0.032683
C	3.214734	-0.456195	1.668294
C	2.650666	-1.639337	1.248646
C	0.430427	-3.000345	-1.187589
C	0.621416	-3.655114	-2.391955
C	-0.801167	-2.449026	-0.860993
C	-0.438443	-3.760995	-3.281743
C	-1.848435	-2.553991	-1.761943
C	-1.671445	-3.207702	-2.973819
H	-1.296728	0.922565	-0.703581
H	-1.188350	3.206802	1.370268
H	-4.251807	3.353348	-0.547753
H	-3.476809	3.517296	1.027457
H	-3.232379	4.747342	-0.205644
H	-1.686368	4.231518	-2.248512
H	-1.118539	2.581050	-2.486702
H	-2.831666	2.946557	-2.612623
H	-3.711766	0.967077	0.928007
H	2.842336	2.661620	-0.800682
H	1.356619	-0.656699	-1.707577
H	3.510804	1.617040	1.218987
H	3.728100	-0.420591	2.619524
H	1.588861	-4.079607	-2.625221
H	-0.938287	-1.951790	0.090795
H	-0.293688	-4.274094	-4.222973
H	-2.810618	-2.128621	-1.508759
H	-2.493243	-3.289963	-3.672040

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	C15	1.717636
Cl2	C15	1.715523
F3	C23	1.330142
O4	C16	1.425306
O4	C14	1.347937
O5	C14	1.199132
O6	C21	1.351675
O6	C24	1.372039
N7	C18	1.148591
C8	C9	1.490911
C8	C12	1.509522
C8	C10	1.517446
C8	C11	1.511413
C9	C10	1.517652
C9	H30	1.087198
C9	C13	1.479004
C10	H31	1.083803
C10	C14	1.475952
C11	H32	1.091730
C11	H34	1.090617
C11	H33	1.090335
C12	H35	1.090891
C12	H36	1.086432
C12	H37	1.091248
C13	C15	1.327429
C13	H38	1.083642
C16	C17	1.507327
C16	C18	1.463348
C16	H39	1.093918
C17	C20	1.384590
C17	C19	1.392182
C19	C21	1.383571
C19	H40	1.083742
C20	H41	1.081144
C20	C22	1.388696
C21	C23	1.394513
C22	H42	1.081504
C22	C23	1.376264
C24	C25	1.384087
C24	C26	1.388323
C25	C27	1.387889
C25	H43	1.081923
C26	C28	1.385460
C26	H44	1.082565
C27	H45	1.081729
C27	C29	1.386090
C28	C29	1.388275
C28	H46	1.082053
C29	H47	1.081495

Total SCF energy

	Value	Units
Total Energy	-2149.90774747	Eh
Nuclear Repulsion	3193.17891774	Eh
Electronic Energy	-5343.08666521	Eh
One Electron Energy	-9299.43314625	Eh
Two Electron Energy	3956.34648104	Eh
Potential Energy	-4293.44604796	Eh
Kinetic Energy	2143.53830049	Eh
Virial Ratio	2.00297146
Dispersion correction	-0.030913718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.95504	12.53257	-1.42247
y	16.27714	-15.87822	0.39893
z	-24.18000	24.20549	0.02549
μ [Debye]			3.75568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90774747	Eh
Final Single Point Energy	-2149.93866119
Nuclear Repulsion	3193.17891774	Eh
Dispersion correction	-0.030913718	Eh

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