Cyfluthrin_CONF7_octanol

Title:	Cyfluthrin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455173
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_CONF7_octanol
Cl	-3.162700	-0.335627	-2.536304
Cl	-4.931093	-0.868534	-0.320263
F	3.929826	-3.074269	-1.009303
O	1.266671	2.152215	1.206334
O	1.039841	2.183499	-1.014267
O	2.240664	-2.897193	1.037642
N	3.779106	4.026885	-0.100129
C	-1.807332	3.309145	-0.251878
C	-1.921011	1.864640	-0.641642
C	-0.897827	2.284464	0.398996
C	-2.837698	3.935460	0.655976
C	-1.270316	4.269500	-1.284822
C	-3.042347	1.023697	-0.206438
C	0.535069	2.199435	0.077564
C	-3.624334	0.075991	-0.930539
C	2.667829	1.973511	1.075616
C	3.033769	0.637175	0.466795
C	3.277368	3.113950	0.382807
C	2.453408	-0.495878	1.026390
C	3.927381	0.509786	-0.585907
C	2.747140	-1.749382	0.517674
C	4.247365	-0.746243	-1.080612
C	3.647367	-1.858275	-0.534188
C	0.892713	-3.011571	1.257693
C	0.506923	-3.830934	2.309193
C	-0.054977	-2.393571	0.451740
C	-0.842642	-4.033571	2.555692
C	-1.401145	-2.601621	0.717356
C	-1.803280	-3.417025	1.765489
H	-1.504677	1.628748	-1.614523
H	-1.139574	2.051456	1.429760
H	-3.160195	3.277793	1.462362
H	-2.428934	4.835589	1.118358
H	-3.722452	4.227958	0.087515
H	-0.628172	3.795737	-2.023687
H	-2.104709	4.723058	-1.822735
H	-0.706612	5.076296	-0.812579
H	-3.429417	1.174365	0.794289
H	3.036316	2.011670	2.104395
H	1.767778	-0.411771	1.861522
H	4.388775	1.378297	-1.036894
H	4.944483	-0.854999	-1.901096
H	1.259211	-4.308113	2.924807
H	0.237909	-1.762648	-0.378293
H	-1.140790	-4.673535	3.376059
H	-2.140447	-2.126323	0.087247
H	-2.855858	-3.572849	1.961566

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	1.720760
Cl2	C15	1.724002
F3	C23	1.335724
O4	C16	1.418544
O4	C14	1.345954
O5	C14	1.202973
O6	C21	1.358070
O6	C24	1.370575
N7	C18	1.148224
C8	C12	1.509186
C8	C9	1.500478
C8	C10	1.516841
C8	C11	1.509345
C9	H30	1.084194
C9	C10	1.518580
C9	C13	1.467645
C10	H31	1.084070
C10	C14	1.470965
C11	H34	1.091555
C11	H33	1.091383
C11	H32	1.089398
C12	H35	1.087530
C12	H37	1.091648
C12	H36	1.091456
C13	C15	1.327094
C13	H38	1.083503
C16	C18	1.467012
C16	H39	1.093446
C16	C17	1.513397
C17	C19	1.390602
C17	C20	1.386705
C19	H40	1.083793
C19	C21	1.384320
C20	H41	1.081936
C20	C22	1.387347
C21	C23	1.388769
C22	H42	1.082125
C22	C23	1.376660
C24	C26	1.389101
C24	C25	1.387747
C25	H43	1.082875
C25	C27	1.386777
C26	H44	1.082959
C26	C28	1.387806
C27	C29	1.388299
C27	H45	1.082335
C28	C29	1.387508
C28	H46	1.081440
C29	H47	1.081965

Solvation input


CPCM Dielectric	-0.03312960Eh
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	-2149.93748912	Eh
Nuclear Repulsion	3051.84495105	Eh
Electronic Energy	-5201.78244017	Eh
One Electron Energy	-9016.81944461	Eh
Two Electron Energy	3815.03700444	Eh
Potential Energy	-4293.40691292	Eh
Kinetic Energy	2143.46942380	Eh
Virial Ratio	2.00301757
Dispersion correction	-0.026968184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60241	0.29199	-1.31042
y	19.72607	-19.35235	0.37372
z	11.83251	-9.79778	2.03474
μ [Debye]			6.22457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93748912	Eh
Final Single Point Energy	-2149.9644573
CPCM Dielectric	-0.0331296	Eh
Nuclear Repulsion	3051.84495105	Eh
Dispersion correction	-0.026968184	Eh

Report data

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