Cyfluthrin_CONF327_gas

Title:	Cyfluthrin_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454971
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_CONF327_gas
Cl	-2.272923	3.424363	-2.368716
Cl	-5.109242	3.763967	-1.961306
F	4.957570	-2.135644	2.170695
O	0.484114	0.817222	-1.076088
O	0.825548	2.476968	0.384520
O	2.820408	-3.281164	1.088413
N	2.051189	-0.196332	-3.805267
C	-1.960178	1.537727	1.521349
C	-2.141788	2.718919	0.628888
C	-1.360999	1.528489	0.124291
C	-3.122141	0.593345	1.720603
C	-1.081973	1.673795	2.740410
C	-3.444545	3.047835	0.009402
C	0.082651	1.688428	-0.131802
C	-3.589092	3.367810	-1.269943
C	1.862715	0.839849	-1.413284
C	2.694504	0.054686	-0.430882
C	1.950378	0.257680	-2.755135
C	2.338980	-1.255957	-0.135291
C	3.802371	0.629151	0.167696
C	3.089609	-1.995830	0.762155
C	4.578835	-0.115549	1.043402
C	4.219112	-1.413098	1.332662
C	1.519778	-3.698399	1.176374
C	1.211099	-4.931832	0.625270
C	0.548665	-2.952696	1.833327
C	-0.080984	-5.423227	0.733335
C	-0.741123	-3.452325	1.924387
C	-1.063254	-4.685479	1.376224
H	-1.525658	3.580626	0.874895
H	-1.869292	0.885492	-0.584633
H	-3.739038	0.493398	0.827220
H	-2.763255	-0.402664	1.985270
H	-3.765194	0.938041	2.532706
H	-0.639039	0.712589	3.008094
H	-0.273669	2.387652	2.605592
H	-1.683043	2.005491	3.588708
H	-4.331239	3.055742	0.632486
H	2.231909	1.869203	-1.467054
H	1.473508	-1.707459	-0.605701
H	4.066400	1.656899	-0.042124
H	5.452277	0.311941	1.516586
H	1.981821	-5.499046	0.120725
H	0.794069	-1.994686	2.274057
H	-0.319851	-6.386705	0.303273
H	-1.498130	-2.873364	2.437484
H	-2.071313	-5.069336	1.452557

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	1.715459
Cl2	C15	1.716327
F3	C23	1.330298
O4	C14	1.346049
O4	C16	1.419420
O5	C14	1.200117
O6	C24	1.368744
O6	C21	1.353143
N7	C18	1.148506
C8	C10	1.520155
C8	C12	1.508598
C8	C9	1.491537
C8	C11	1.510536
C9	C10	1.510422
C9	C13	1.479569
C9	H30	1.087508
C10	H31	1.083688
C10	C14	1.474886
C11	H34	1.091716
C11	H33	1.091275
C11	H32	1.090268
C12	H36	1.086795
C12	H37	1.091291
C12	H35	1.091679
C13	H38	1.083754
C13	C15	1.326650
C16	C18	1.465322
C16	H39	1.094881
C16	C17	1.507802
C17	C20	1.384079
C17	C19	1.389804
C19	C21	1.384292
C19	H40	1.083597
C20	H41	1.081666
C20	C22	1.387204
C21	C23	1.393137
C22	H42	1.081458
C22	C23	1.377209
C24	C26	1.389504
C24	C25	1.385769
C25	C27	1.386588
C25	H43	1.081809
C26	H44	1.082705
C26	C28	1.386172
C27	C29	1.386518
C27	H45	1.081804
C28	H46	1.082370
C28	C29	1.387415
C29	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-2149.91125227	Eh
Nuclear Repulsion	2989.02222601	Eh
Electronic Energy	-5138.93347828	Eh
One Electron Energy	-8891.06188079	Eh
Two Electron Energy	3752.12840251	Eh
Potential Energy	-4293.45063951	Eh
Kinetic Energy	2143.53938724	Eh
Virial Ratio	2.00297259
Dispersion correction	-0.025827127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50545	2.48167	-1.02378
y	-15.22590	15.36966	0.14375
z	23.87175	-22.30425	1.56750
μ [Debye]			4.77280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91125227	Eh
Final Single Point Energy	-2149.9370794
Nuclear Repulsion	2989.02222601	Eh
Dispersion correction	-0.025827127	Eh

Report data

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