Cyfluthrin_CONF7_gas

Title:	Cyfluthrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455007
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_gas
Cl	-3.004270	-0.432754	-2.358799
Cl	-4.745419	-0.972767	-0.125451
F	3.691370	-3.105567	-0.932667
O	1.340349	2.265946	1.227842
O	1.055252	2.252483	-0.988601
O	2.247518	-2.787976	1.325238
N	3.895192	4.027882	-0.200321
C	-1.796510	3.340314	-0.226917
C	-1.864438	1.877563	-0.550438
C	-0.848527	2.378592	0.460550
C	-2.853348	3.965237	0.653026
C	-1.297645	4.275211	-1.302393
C	-2.952610	1.010254	-0.084258
C	0.582885	2.294232	0.111006
C	-3.495104	0.014144	-0.773795
C	2.731901	2.049288	1.050788
C	3.032148	0.682770	0.476501
C	3.360295	3.150789	0.313314
C	2.508127	-0.416390	1.145435
C	3.793887	0.490245	-0.665922
C	2.728985	-1.698887	0.673728
C	4.035764	-0.791553	-1.134653
C	3.492525	-1.873748	-0.472803
C	0.894588	-2.993590	1.346016
C	0.407759	-3.792513	2.371536
C	0.033794	-2.468018	0.391890
C	-0.948616	-4.064234	2.439343
C	-1.322151	-2.750055	0.475097
C	-1.822231	-3.542399	1.495478
H	-1.436343	1.611464	-1.510102
H	-1.065684	2.183554	1.504671
H	-3.152920	3.331578	1.487252
H	-2.484394	4.900288	1.076245
H	-3.748162	4.193292	0.071978
H	-0.583650	3.808920	-1.975852
H	-2.141356	4.623884	-1.899754
H	-0.819786	5.151776	-0.861710
H	-3.348751	1.175375	0.910068
H	3.130112	2.101488	2.067970
H	1.910778	-0.291116	2.041087
H	4.197825	1.335540	-1.206130
H	4.624260	-0.951614	-2.027755
H	1.093667	-4.197497	3.103953
H	0.403338	-1.851585	-0.417355
H	-1.323609	-4.687319	3.240568
H	-1.987570	-2.352478	-0.278321
H	-2.881277	-3.753604	1.550365

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	1.718393
Cl2	C15	1.719776
F3	C23	1.329809
O4	C16	1.419403
O4	C14	1.349768
O5	C14	1.197501
O6	C21	1.357347
O6	C24	1.368623
N7	C18	1.148576
C8	C12	1.509817
C8	C9	1.499640
C8	C10	1.515319
C8	C11	1.510541
C9	H30	1.083988
C9	C10	1.518289
C9	C13	1.467538
C10	H31	1.084152
C10	C14	1.475885
C11	H34	1.091017
C11	H33	1.090670
C11	H32	1.089587
C12	H35	1.086629
C12	H37	1.091291
C12	H36	1.090991
C13	C15	1.327402
C13	H38	1.082994
C16	C18	1.466987
C16	H39	1.093598
C16	C17	1.512391
C17	C19	1.389325
C17	C20	1.386522
C19	H40	1.083841
C19	C21	1.384227
C20	H41	1.081441
C20	C22	1.386081
C21	C23	1.388561
C22	H42	1.081470
C22	C23	1.379964
C24	C26	1.388362
C24	C25	1.388154
C25	H43	1.082089
C25	C27	1.384985
C26	H44	1.082326
C26	C28	1.387464
C27	C29	1.387947
C27	H45	1.082043
C28	C29	1.385304
C28	H46	1.080967
C29	H47	1.081295

Total SCF energy

	Value	Units
Total Energy	-2149.91110081	Eh
Nuclear Repulsion	3067.67504713	Eh
Electronic Energy	-5217.58614794	Eh
One Electron Energy	-9048.51660320	Eh
Two Electron Energy	3830.93045526	Eh
Potential Energy	-4293.44186006	Eh
Kinetic Energy	2143.53075926	Eh
Virial Ratio	2.00297656
Dispersion correction	-0.027250953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42144	1.35440	-1.06704
y	19.96834	-19.73540	0.23294
z	10.00475	-8.89454	1.11021
μ [Debye]			3.95852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91110081	Eh
Final Single Point Energy	-2149.93835176
Nuclear Repulsion	3067.67504713	Eh
Dispersion correction	-0.027250953	Eh

Report data

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