Cyfluthrin_CONF110_gas

Title:	Cyfluthrin_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454880
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_CONF110_gas
Cl	-5.175964	2.822153	1.065098
Cl	-5.179311	5.435103	-0.158630
F	3.368369	-3.664637	-1.542158
O	1.190181	2.066905	-0.103145
O	-0.376171	0.820747	0.896966
O	3.161080	-3.374056	1.179136
N	4.332296	2.863984	0.528314
C	-1.954661	1.687145	-1.711873
C	-2.481112	2.400638	-0.499922
C	-0.996297	2.412882	-0.785935
C	-2.146229	2.297450	-3.079928
C	-2.013599	0.179155	-1.724396
C	-3.235924	3.657534	-0.603497
C	-0.081120	1.668969	0.103128
C	-4.376559	3.925817	0.020346
C	2.191582	1.366952	0.618141
C	2.478688	0.007008	0.026273
C	3.383117	2.218190	0.558811
C	2.619264	-1.091866	0.860365
C	2.622467	-0.143163	-1.346266
C	2.930816	-2.337068	0.338706
C	2.909188	-1.388672	-1.880813
C	3.070630	-2.469503	-1.038470
C	2.407632	-4.513854	1.086717
C	1.116052	-4.526425	0.582188
C	2.989014	-5.674313	1.576508
C	0.410641	-5.721506	0.564207
C	2.269613	-6.856895	1.557202
C	0.979057	-6.888890	1.047749
H	-2.775044	1.747913	0.314342
H	-0.577981	3.330103	-1.185642
H	-2.015366	3.378679	-3.091201
H	-1.428248	1.877237	-3.785479
H	-3.147614	2.082183	-3.455634
H	-1.949690	-0.259936	-0.731701
H	-2.956035	-0.143864	-2.169058
H	-1.204146	-0.235283	-2.328538
H	-2.838994	4.442423	-1.235406
H	1.906886	1.257519	1.670190
H	2.497915	-0.995662	1.932203
H	2.520778	0.707611	-2.006927
H	3.031376	-1.523213	-2.947089
H	0.651387	-3.619784	0.215717
H	3.997899	-5.642452	1.965911
H	-0.597232	-5.732595	0.170931
H	2.726039	-7.760928	1.937937
H	0.421660	-7.815257	1.030236

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	1.717157
Cl2	C15	1.718833
F3	C23	1.330675
O4	C16	1.418799
O4	C14	1.348001
O5	C14	1.198630
O6	C24	1.369440
O6	C21	1.354507
N7	C18	1.148443
C8	C12	1.509193
C8	C10	1.517405
C8	C11	1.510214
C8	C9	1.501682
C9	C10	1.512160
C9	C13	1.469781
C9	H30	1.084192
C10	H31	1.084458
C10	C14	1.476952
C11	H33	1.090815
C11	H32	1.089178
C11	H34	1.090993
C12	H36	1.090986
C12	H37	1.091769
C12	H35	1.087349
C13	C15	1.327480
C13	H38	1.083011
C16	H39	1.095370
C16	C18	1.465565
C16	C17	1.510690
C17	C20	1.388196
C17	C19	1.386721
C19	H40	1.082967
C19	C21	1.385540
C20	H41	1.081957
C20	C22	1.385367
C21	C23	1.390576
C22	H42	1.081654
C22	C23	1.379783
C24	C26	1.387287
C24	C25	1.386682
C25	H43	1.082688
C25	C27	1.387857
C26	H44	1.081896
C26	C28	1.384345
C27	H45	1.081941
C27	C29	1.385531
C28	H46	1.081924
C28	C29	1.387840
C29	H47	1.081274

Total SCF energy

	Value	Units
Total Energy	-2149.91301843	Eh
Nuclear Repulsion	2865.07319353	Eh
Electronic Energy	-5014.98621195	Eh
One Electron Energy	-8643.05153335	Eh
Two Electron Energy	3628.06532139	Eh
Potential Energy	-4293.43275891	Eh
Kinetic Energy	2143.51974048	Eh
Virial Ratio	2.00298261
Dispersion correction	-0.023807161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21106	-10.13318	-0.92212
y	-21.74655	21.07621	-0.67034
z	-12.09205	11.05697	-1.03508
μ [Debye]			3.91391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91301843	Eh
Final Single Point Energy	-2149.93682559
Nuclear Repulsion	2865.07319353	Eh
Dispersion correction	-0.023807161	Eh

Report data

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