Cyfluthrin_CONF130_gas

Title:	Cyfluthrin_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454889
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_CONF130_gas
Cl	-5.408948	2.060081	0.284378
Cl	-5.367594	4.840462	-0.483816
F	4.629062	-3.031576	-1.812299
O	1.122970	1.753163	0.190395
O	-0.503991	0.297518	0.691395
O	2.476682	-3.649144	-0.400207
N	3.692256	2.819919	1.970060
C	-1.712076	1.501641	-1.959280
C	-2.445949	2.012723	-0.753097
C	-0.937520	2.112866	-0.807031
C	-1.734996	2.304031	-3.238172
C	-1.689785	0.011338	-2.195730
C	-3.248051	3.244187	-0.796505
C	-0.129905	1.274986	0.102395
C	-4.504834	3.357462	-0.384519
C	2.032558	1.037487	1.024111
C	2.753467	-0.047351	0.262325
C	2.959100	2.043496	1.547771
C	2.271123	-1.350078	0.327616
C	3.858791	0.245604	-0.524552
C	2.901653	-2.366096	-0.375085
C	4.489993	-0.763255	-1.234032
C	4.015728	-2.054486	-1.148990
C	1.843232	-4.181269	0.691256
C	0.663473	-4.873406	0.471756
C	2.386990	-4.087918	1.965366
C	0.024476	-5.484494	1.540217
C	1.731672	-4.693613	3.025742
C	0.551482	-5.393668	2.819333
H	-2.820102	1.238058	-0.093328
H	-0.514599	3.091215	-1.006783
H	-0.894413	2.025400	-3.874916
H	-2.653770	2.108963	-3.793299
H	-1.673851	3.378851	-3.072072
H	-1.760090	-0.567584	-1.278402
H	-2.533735	-0.267481	-2.828467
H	-0.775927	-0.285930	-2.713279
H	-2.792060	4.140547	-1.198364
H	1.501245	0.600331	1.874948
H	1.395461	-1.574216	0.923316
H	4.247761	1.253999	-0.577961
H	5.360311	-0.555732	-1.841601
H	0.258397	-4.936081	-0.529503
H	3.316165	-3.556651	2.128541
H	-0.894629	-6.028897	1.369195
H	2.154510	-4.624239	4.019119
H	0.048255	-5.868004	3.650751

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	1.716987
Cl2	C15	1.718576
F3	C23	1.330737
O4	C16	1.426403
O4	C14	1.343910
O5	C14	1.200960
O6	C24	1.369565
O6	C21	1.351830
N7	C18	1.148337
C8	C9	1.501550
C8	C12	1.509109
C8	C11	1.509940
C8	C10	1.516974
C9	C13	1.470291
C9	C10	1.512711
C9	H30	1.084155
C10	H31	1.084403
C10	C14	1.476936
C11	H34	1.089296
C11	H32	1.090714
C11	H33	1.091038
C12	H37	1.091495
C12	H36	1.091031
C12	H35	1.087007
C13	C15	1.327429
C13	H38	1.082996
C16	C17	1.508940
C16	H39	1.094222
C16	C18	1.464498
C17	C19	1.390689
C17	C20	1.388070
C19	H40	1.082534
C19	C21	1.386957
C20	H41	1.082132
C20	C22	1.385487
C21	C23	1.391831
C22	H42	1.081508
C22	C23	1.378201
C24	C26	1.388432
C24	C25	1.385303
C25	H43	1.081912
C25	C27	1.386851
C26	H44	1.082699
C26	C28	1.385895
C27	H45	1.081840
C27	C29	1.386406
C28	H46	1.081851
C28	C29	1.387635
C29	H47	1.081429

Total SCF energy

	Value	Units
Total Energy	-2149.91449137	Eh
Nuclear Repulsion	2884.39698808	Eh
Electronic Energy	-5034.31147945	Eh
One Electron Energy	-8681.88161505	Eh
Two Electron Energy	3647.57013560	Eh
Potential Energy	-4293.43570228	Eh
Kinetic Energy	2143.52121091	Eh
Virial Ratio	2.00298261
Dispersion correction	-0.023523431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11221	-11.59464	-0.48243
y	-16.13629	15.53393	-0.60236
z	-5.99988	5.26712	-0.73276
μ [Debye]			2.70497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91449137	Eh
Final Single Point Energy	-2149.9380148
Nuclear Repulsion	2884.39698808	Eh
Dispersion correction	-0.023523431	Eh

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