Cyfluthrin_CONF171_gas

Title:	Cyfluthrin_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454910
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_CONF171_gas
Cl	-3.022706	5.695498	-1.204755
Cl	-5.529336	4.308710	-1.547374
F	4.818418	-1.953771	2.594664
O	0.180173	0.172641	-1.016078
O	0.847506	2.264546	-0.576254
O	2.899604	-3.545794	1.768263
N	1.159588	-1.965610	-3.349314
C	-1.680076	2.268234	1.277626
C	-2.002261	2.962435	-0.012698
C	-1.382338	1.577607	-0.039074
C	-2.794051	1.666292	2.100889
C	-0.566015	2.832869	2.124920
C	-3.381611	3.124275	-0.491364
C	-0.007091	1.421417	-0.553198
C	-3.898498	4.231596	-1.009716
C	1.481027	-0.138744	-1.508304
C	2.388012	-0.624981	-0.407052
C	1.284557	-1.161481	-2.538814
C	2.184342	-1.886696	0.147701
C	3.395776	0.194507	0.070094
C	3.005633	-2.342612	1.164066
C	4.220410	-0.253558	1.094235
C	4.024863	-1.507237	1.623859
C	2.007887	-4.460672	1.263986
C	0.826321	-4.686406	1.949145
C	2.309859	-5.162500	0.106815
C	-0.064861	-5.634963	1.468382
C	1.408266	-6.102042	-0.368002
C	0.220744	-6.340251	0.309353
H	-1.319732	3.762712	-0.275098
H	-2.044314	0.755460	-0.286050
H	-2.396522	0.904890	2.773276
H	-3.273730	2.432852	2.711301
H	-3.568162	1.193127	1.498315
H	-0.089582	2.045666	2.711923
H	0.204765	3.329808	1.542332
H	-0.977933	3.562369	2.823983
H	-4.046086	2.271470	-0.428360
H	1.925824	0.737174	-1.990080
H	1.391624	-2.521770	-0.228351
H	3.542415	1.182152	-0.344796
H	5.018305	0.366746	1.479527
H	0.613986	-4.130078	2.852620
H	3.239459	-4.975581	-0.415182
H	-0.987704	-5.818594	2.002164
H	1.637117	-6.649978	-1.272033
H	-0.478667	-7.075207	-0.065137

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	1.716992
Cl2	C15	1.718911
F3	C23	1.331009
O4	C14	1.344904
O4	C16	1.425296
O5	C14	1.200722
O6	C24	1.373483
O6	C21	1.350534
N7	C18	1.148543
C8	C9	1.500218
C8	C12	1.509255
C8	C10	1.516348
C8	C11	1.510310
C9	H30	1.084040
C9	C13	1.468986
C9	C10	1.517481
C10	H31	1.084036
C10	C14	1.476490
C11	H32	1.090810
C11	H34	1.089141
C11	H33	1.091013
C12	H37	1.091117
C12	H36	1.086489
C12	H35	1.091444
C13	C15	1.327411
C13	H38	1.082946
C16	H39	1.094159
C16	C17	1.507251
C16	C18	1.465108
C17	C20	1.383769
C17	C19	1.393254
C19	C21	1.383971
C19	H40	1.083114
C20	H41	1.081240
C20	C22	1.389118
C21	C23	1.395740
C22	C23	1.374937
C22	H42	1.081602
C24	C26	1.386649
C24	C25	1.384376
C25	H43	1.082060
C25	C27	1.387479
C26	C28	1.386023
C26	H44	1.082394
C27	C29	1.386488
C27	H45	1.081796
C28	C29	1.387718
C28	H46	1.081609
C29	H47	1.081471

Total SCF energy

	Value	Units
Total Energy	-2149.91471417	Eh
Nuclear Repulsion	2872.98532705	Eh
Electronic Energy	-5022.90004122	Eh
One Electron Energy	-8659.21289593	Eh
Two Electron Energy	3636.31285471	Eh
Potential Energy	-4293.43946167	Eh
Kinetic Energy	2143.52474750	Eh
Virial Ratio	2.00298106
Dispersion correction	-0.023467676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90299	-5.37312	-0.47014
y	-20.44701	20.30748	-0.13953
z	14.93455	-13.84180	1.09276
μ [Debye]			3.04445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91471417	Eh
Final Single Point Energy	-2149.93818185
Nuclear Repulsion	2872.98532705	Eh
Dispersion correction	-0.023467676	Eh

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