Cyfluthrin_beta_CONF97_water

Title:	Cyfluthrin_beta_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455686
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_beta_CONF97_water
Cl	-0.870426	0.063312	-2.523458
Cl	-3.615400	-0.755710	-2.888444
F	3.411572	-3.053023	-1.094826
O	0.823984	2.258579	0.814916
O	1.180252	2.982309	-1.265131
O	1.630480	-2.886939	0.843901
N	2.673484	2.124264	3.542332
C	-2.120888	2.904347	0.492864
C	-1.876785	1.514908	0.018662
C	-1.051145	2.651285	-0.559279
C	-1.784535	3.272045	1.916883
C	-3.334942	3.636007	-0.030467
C	-2.834540	0.791560	-0.844400
C	0.409069	2.666681	-0.391450
C	-2.487611	0.125158	-1.935266
C	2.214144	2.001098	0.972719
C	2.569065	0.640899	0.427729
C	2.455631	2.074911	2.414229
C	1.907494	-0.480553	0.920325
C	3.514526	0.516682	-0.576718
C	2.191102	-1.730338	0.400502
C	3.813890	-0.737605	-1.092021
C	3.146448	-1.838248	-0.605829
C	0.321157	-2.887678	1.271449
C	0.037928	-3.565469	2.446152
C	-0.687049	-2.288895	0.528534
C	-1.278159	-3.647061	2.880383
C	-1.996324	-2.369543	0.980006
C	-2.297430	-3.046619	2.154911
H	-1.347578	0.869964	0.716797
H	-1.328846	2.969765	-1.557312
H	-2.685650	3.188352	2.526664
H	-1.032058	2.630189	2.366914
H	-1.439469	4.304874	1.983091
H	-3.187976	4.714761	0.038224
H	-3.553572	3.397735	-1.071901
H	-4.215889	3.383264	0.562041
H	-3.876787	0.768422	-0.546714
H	2.825083	2.775761	0.499703
H	1.174630	-0.381927	1.713218
H	4.022873	1.390605	-0.961545
H	4.548831	-0.855272	-1.877149
H	0.836675	-4.028432	3.011197
H	-0.460257	-1.772855	-0.395597
H	-1.502262	-4.178692	3.795676
H	-2.784267	-1.907098	0.399818
H	-3.320908	-3.109345	2.499058

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	1.721941
Cl2	C15	1.719414
F3	C23	1.336072
O4	C16	1.422583
O4	C14	1.339411
O5	C14	1.207337
O6	C21	1.359642
O6	C24	1.377361
N7	C18	1.150005
C8	C9	1.488286
C8	C11	1.508697
C8	C10	1.521642
C8	C12	1.511003
C9	C10	1.518898
C9	H30	1.087844
C9	C13	1.478311
C10	H31	1.083798
C10	C14	1.469908
C11	H34	1.090958
C11	H33	1.086613
C11	H32	1.091259
C12	H35	1.090884
C12	H36	1.090485
C12	H37	1.091335
C13	C15	1.324553
C13	H38	1.084173
C16	H39	1.094118
C16	C18	1.463460
C16	C17	1.507688
C17	C19	1.392114
C17	C20	1.385005
C19	H40	1.084203
C19	C21	1.382972
C20	H41	1.081781
C20	C22	1.388665
C21	C23	1.391773
C22	H42	1.081855
C22	C23	1.375964
C24	C26	1.388144
C24	C25	1.385477
C25	H43	1.082408
C25	C27	1.388272
C26	H44	1.082474
C26	C28	1.387275
C27	H45	1.081950
C27	C29	1.387715
C28	C29	1.389064
C28	H46	1.082279
C29	H47	1.081609

Solvation input


CPCM Dielectric	-0.03777731Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92025601	Eh
Nuclear Repulsion	3160.47913552	Eh
Electronic Energy	-5310.39939153	Eh
One Electron Energy	-9233.70505178	Eh
Two Electron Energy	3923.30566024	Eh
Potential Energy	-4293.38943711	Eh
Kinetic Energy	2143.46918109	Eh
Virial Ratio	2.00300964
Dispersion correction	-0.030442572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14031	11.22651	-1.91381
y	17.04059	-16.23890	0.80169
z	21.19953	-21.08989	0.10963
μ [Debye]			5.28143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92025601	Eh
Final Single Point Energy	-2149.95069858
CPCM Dielectric	-0.03777731	Eh
Nuclear Repulsion	3160.47913552	Eh
Dispersion correction	-0.030442572	Eh

Report data

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