Cyfluthrin_beta_CONF48_water

Title:	Cyfluthrin_beta_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455654
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_CONF48_water
Cl	-3.967687	3.654720	-2.087043
Cl	-5.377027	4.595181	0.246653
F	3.968888	-3.372266	-1.198544
O	1.163349	1.744961	1.217440
O	0.505147	1.704049	-0.917941
O	2.256662	-3.230254	0.924390
N	3.953707	2.129939	2.921748
C	-2.073201	0.569025	0.605153
C	-2.330314	1.899821	-0.044145
C	-1.120978	1.725095	0.848480
C	-1.662129	-0.577957	-0.285594
C	-2.896391	0.128087	1.790593
C	-3.402766	2.793477	0.408422
C	0.225006	1.729833	0.253651
C	-4.141396	3.567783	-0.376142
C	2.514655	1.654161	0.791041
C	2.873687	0.294631	0.237289
C	3.305356	1.926384	1.993795
C	2.357951	-0.858778	0.817668
C	3.738744	0.208022	-0.842264
C	2.720928	-2.097566	0.322498
C	4.116274	-1.032184	-1.335869
C	3.610456	-2.167736	-0.744403
C	1.517216	-4.120452	0.179500
C	0.771983	-3.736413	-0.927622
C	1.522114	-5.438298	0.613589
C	0.040251	-4.698050	-1.613508
C	0.780282	-6.384007	-0.078088
C	0.041871	-6.021919	-1.197615
H	-2.110602	1.931356	-1.105243
H	-1.177277	2.157697	1.841169
H	-2.547718	-1.139366	-0.587323
H	-1.155009	-0.258575	-1.193737
H	-1.003304	-1.264840	0.249983
H	-3.841401	-0.303497	1.456841
H	-2.360919	-0.641167	2.349353
H	-3.121595	0.936583	2.484786
H	-3.609059	2.840580	1.471030
H	2.753620	2.433297	0.059052
H	1.674766	-0.812701	1.657226
H	4.127009	1.106803	-1.303117
H	4.796906	-1.118079	-2.172619
H	0.748811	-2.705811	-1.260556
H	2.104914	-5.720968	1.481205
H	-0.536632	-4.401290	-2.479880
H	0.789250	-7.412754	0.257280
H	-0.528106	-6.765543	-1.738634

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	1.721893
Cl2	C15	1.723428
F3	C23	1.336267
O4	C16	1.419890
O4	C14	1.345216
O5	C14	1.204895
O6	C24	1.376261
O6	C21	1.364111
N7	C18	1.150170
C8	C10	1.517378
C8	C9	1.502902
C8	C11	1.509297
C8	C12	1.509085
C9	H30	1.084065
C9	C10	1.513209
C9	C13	1.467512
C10	C14	1.471570
C10	H31	1.084318
C11	H32	1.091095
C11	H34	1.092109
C11	H33	1.088071
C12	H36	1.091190
C12	H35	1.091192
C12	H37	1.089168
C13	H38	1.083472
C13	C15	1.326900
C16	C18	1.464900
C16	H39	1.095429
C16	C17	1.511247
C17	C20	1.386095
C17	C19	1.390387
C19	H40	1.083385
C19	C21	1.382585
C20	H41	1.082101
C20	C22	1.387186
C21	C23	1.390849
C22	H42	1.082030
C22	C23	1.376649
C24	C26	1.387507
C24	C25	1.388732
C25	H43	1.083292
C25	C27	1.389466
C26	H44	1.082735
C26	C28	1.386758
C27	C29	1.387659
C27	H45	1.082340
C28	H46	1.082069
C28	C29	1.389136
C29	H47	1.081921

Solvation input


CPCM Dielectric	-0.03953960Eh
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	-2149.92529059	Eh
Nuclear Repulsion	2934.67364009	Eh
Electronic Energy	-5084.59893068	Eh
One Electron Energy	-8782.26159108	Eh
Two Electron Energy	3697.66266040	Eh
Potential Energy	-4293.36030365	Eh
Kinetic Energy	2143.43501306	Eh
Virial Ratio	2.00302798
Dispersion correction	-0.025591980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02755	-4.96250	-0.93495
y	-27.53712	26.79212	-0.74500
z	5.26778	-5.74725	-0.47948
μ [Debye]			3.27395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92529059	Eh
Final Single Point Energy	-2149.95088257
CPCM Dielectric	-0.0395396	Eh
Nuclear Repulsion	2934.67364009	Eh
Dispersion correction	-0.025591980	Eh

Report data

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