Cyfluthrin_CONF181_octanol

Title:	Cyfluthrin_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455070
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_CONF181_octanol
Cl	-1.358548	1.244246	-3.572371
Cl	-4.222687	0.951332	-3.748306
F	2.200998	-3.501626	-1.550026
O	0.552583	2.094184	0.557226
O	-0.458268	0.720375	1.996603
O	2.446506	-3.356423	1.095085
N	3.597743	3.223636	0.053521
C	-2.143646	3.540995	0.341118
C	-1.936124	2.603835	-0.807674
C	-1.806009	2.090158	0.622479
C	-3.541578	3.953784	0.735993
C	-1.133525	4.643808	0.547769
C	-3.035279	2.097272	-1.638671
C	-0.531146	1.566501	1.141571
C	-2.884610	1.512969	-2.820798
C	1.809923	1.514487	0.891723
C	1.979717	0.172295	0.223439
C	2.805026	2.477196	0.417829
C	2.165660	-0.959877	1.000929
C	1.884632	0.067785	-1.159620
C	2.238526	-2.207855	0.400650
C	1.971034	-1.173349	-1.766329
C	2.134799	-2.295923	-0.980401
C	1.699843	-3.626781	2.213099
C	2.296733	-4.437539	3.169018
C	0.401030	-3.164250	2.384693
C	1.587548	-4.783009	4.309454
C	-0.290650	-3.510428	3.537477
C	0.294328	-4.316598	4.503657
H	-0.992541	2.730440	-1.325376
H	-2.640324	1.503601	0.989570
H	-3.904585	4.753506	0.088086
H	-4.259549	3.135419	0.695162
H	-3.542602	4.330383	1.760072
H	-0.158305	4.428109	0.118539
H	-1.498778	5.556879	0.074772
H	-0.999443	4.856285	1.609961
H	-4.048447	2.191596	-1.266467
H	1.930450	1.422428	1.975601
H	2.241371	-0.875058	2.078307
H	1.742392	0.948080	-1.773894
H	1.897451	-1.273387	-2.841411
H	3.307252	-4.795923	3.016752
H	-0.078298	-2.541925	1.639596
H	2.055755	-5.415624	5.052485
H	-1.300459	-3.145270	3.673363
H	-0.253283	-4.581062	5.398559

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	1.722190
Cl2	C15	1.722254
F3	C23	1.335131
O4	C16	1.424374
O4	C14	1.339544
O5	C14	1.205122
O6	C21	1.358199
O6	C24	1.371333
N7	C18	1.148170
C8	C11	1.510144
C8	C12	1.509717
C8	C9	1.497016
C8	C10	1.515945
C9	H30	1.083694
C9	C10	1.525166
C9	C13	1.468095
C10	H31	1.083922
C10	C14	1.472735
C11	H34	1.091130
C11	H33	1.089436
C11	H32	1.091381
C12	H37	1.091502
C12	H36	1.091254
C12	H35	1.087115
C13	H38	1.083486
C13	C15	1.327228
C16	C18	1.463425
C16	H39	1.094437
C16	C17	1.508944
C17	C20	1.390257
C17	C19	1.385958
C19	H40	1.083360
C19	C21	1.386756
C20	C22	1.384187
C20	H41	1.082813
C21	C23	1.387738
C22	H42	1.082231
C22	C23	1.380099
C24	C26	1.389350
C24	C25	1.388304
C25	H43	1.082946
C25	C27	1.386682
C26	H44	1.082688
C26	C28	1.388226
C27	H45	1.082365
C27	C29	1.388406
C28	H46	1.082368
C28	C29	1.387665
C29	H47	1.081974

Solvation input


CPCM Dielectric	-0.03242578Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93595729	Eh
Nuclear Repulsion	2985.55526208	Eh
Electronic Energy	-5135.49121937	Eh
One Electron Energy	-8884.10388451	Eh
Two Electron Energy	3748.61266514	Eh
Potential Energy	-4293.40359380	Eh
Kinetic Energy	2143.46763650	Eh
Virial Ratio	2.00301769
Dispersion correction	-0.025629145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22256	2.46310	-1.75946
y	12.40260	-11.52582	0.87678
z	31.02467	-29.95152	1.07316
μ [Debye]			5.69279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93595729	Eh
Final Single Point Energy	-2149.96158644
CPCM Dielectric	-0.03242578	Eh
Nuclear Repulsion	2985.55526208	Eh
Dispersion correction	-0.025629145	Eh

Report data

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