Cyfluthrin_CONF340_gas

Title:	Cyfluthrin_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454977
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_CONF340_gas
Cl	-2.836471	3.351324	-2.513881
Cl	-5.256795	4.456729	-1.398264
F	4.471533	-1.552846	2.652041
O	0.078685	0.682025	-1.105198
O	0.965004	2.683813	-0.641671
O	2.333968	-2.966291	1.969675
N	0.863105	-1.631128	-3.356349
C	-1.327938	2.707269	1.503416
C	-1.676737	3.583806	0.346957
C	-1.253550	2.161963	0.083587
C	-2.443968	2.140385	2.347960
C	-0.070850	2.992437	2.287308
C	-3.070730	3.998440	0.075670
C	0.042843	1.917375	-0.573616
C	-3.643489	3.940053	-1.119222
C	1.338372	0.255321	-1.612553
C	2.216484	-0.246194	-0.494569
C	1.048391	-0.800720	-2.584967
C	1.858120	-1.406843	0.184147
C	3.330077	0.476580	-0.101372
C	2.621701	-1.860573	1.245844
C	4.096001	0.034429	0.968447
C	3.740579	-1.121080	1.627378
C	1.640802	-3.986344	1.367683
C	0.480598	-4.432877	1.977616
C	2.106828	-4.578039	0.201598
C	-0.220751	-5.488101	1.411730
C	1.390685	-5.622836	-0.359374
C	0.225936	-6.080479	0.240757
H	-0.925413	4.326285	0.088238
H	-2.033029	1.455894	-0.177796
H	-2.122538	1.218634	2.834538
H	-2.727821	2.844930	3.132238
H	-3.337289	1.913328	1.765645
H	0.332623	2.075369	2.719971
H	0.710717	3.451887	1.687835
H	-0.299756	3.671395	3.110553
H	-3.657007	4.403939	0.892108
H	1.838619	1.071163	-2.143354
H	0.983674	-1.968510	-0.122713
H	3.598851	1.390269	-0.613139
H	4.970739	0.582278	1.291557
H	0.137468	-3.959149	2.887852
H	3.017176	-4.225816	-0.266469
H	-1.126653	-5.840274	1.886810
H	1.747573	-6.081161	-1.271825
H	-0.329084	-6.895795	-0.202713

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	1.715504
Cl2	C15	1.716850
F3	C23	1.330658
O4	C14	1.345345
O4	C16	1.423481
O5	C14	1.201016
O6	C21	1.352529
O6	C24	1.372364
N7	C18	1.148450
C8	C10	1.522763
C8	C9	1.492439
C8	C12	1.508668
C8	C11	1.510012
C9	C10	1.506681
C9	C13	1.479437
C9	H30	1.087519
C10	C14	1.473898
C10	H31	1.083717
C11	H32	1.090734
C11	H34	1.090261
C11	H33	1.091810
C12	H35	1.091330
C12	H37	1.091382
C12	H36	1.086880
C13	C15	1.326359
C13	H38	1.083846
C16	C17	1.507477
C16	H39	1.094347
C16	C18	1.464548
C17	C19	1.391469
C17	C20	1.384592
C19	H40	1.083646
C19	C21	1.384243
C20	C22	1.388038
C20	H41	1.081190
C21	C23	1.394384
C22	C23	1.376850
C22	H42	1.081529
C24	C26	1.388178
C24	C25	1.384732
C25	C27	1.387665
C25	H43	1.081982
C26	C28	1.385334
C26	H44	1.082535
C27	H45	1.081843
C27	C29	1.386225
C28	H46	1.081664
C28	C29	1.387889
C29	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2149.91228552	Eh
Nuclear Repulsion	2945.54906336	Eh
Electronic Energy	-5095.46134887	Eh
One Electron Energy	-8804.53861596	Eh
Two Electron Energy	3709.07726709	Eh
Potential Energy	-4293.45466089	Eh
Kinetic Energy	2143.54237537	Eh
Virial Ratio	2.00297167
Dispersion correction	-0.025012774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06880	-7.36985	-0.30105
y	-12.43376	12.87202	0.43826
z	19.37180	-18.16084	1.21096
μ [Debye]			3.36164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91228552	Eh
Final Single Point Energy	-2149.93729829
Nuclear Repulsion	2945.54906336	Eh
Dispersion correction	-0.025012774	Eh

Report data

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