Cyfluthrin_beta_CONF107_gas

Title:	Cyfluthrin_beta_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455333
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_beta_CONF107_gas
Cl	-0.626940	0.138189	-2.293510
Cl	-2.963662	0.335881	-3.981826
F	2.903261	-3.204795	-1.139807
O	1.270611	2.637581	0.174479
O	0.046317	1.448147	1.616804
O	2.031081	-2.787841	1.386866
N	2.824483	2.469127	3.246344
C	-2.364353	3.058960	0.430810
C	-2.243451	1.725769	-0.222326
C	-1.030437	2.630827	-0.157703
C	-2.570202	3.122759	1.924120
C	-3.056799	4.172476	-0.318779
C	-2.853990	1.415245	-1.532518
C	0.105446	2.168833	0.660142
C	-2.233561	0.722051	-2.478253
C	2.469796	2.070673	0.688743
C	2.634668	0.632930	0.258701
C	2.617761	2.274445	2.133702
C	2.292656	-0.432951	1.079295
C	3.078461	0.387237	-1.035909
C	2.372238	-1.731853	0.605371
C	3.182080	-0.908483	-1.511596
C	2.820933	-1.957531	-0.689218
C	0.704752	-2.998978	1.652575
C	0.421606	-3.867236	2.698855
C	-0.322859	-2.409001	0.929081
C	-0.896126	-4.147447	3.016436
C	-1.638217	-2.700450	1.262296
C	-1.934846	-3.565123	2.302727
H	-2.191550	0.882282	0.462871
H	-0.751314	3.129753	-1.078321
H	-2.165876	4.050668	2.331073
H	-3.638671	3.104680	2.145428
H	-2.106558	2.294638	2.453316
H	-4.135229	4.133261	-0.154067
H	-2.705319	5.143409	0.032136
H	-2.882822	4.127585	-1.394394
H	-3.870238	1.736533	-1.729158
H	3.255364	2.668865	0.220657
H	1.945374	-0.267907	2.090764
H	3.348879	1.210666	-1.684858
H	3.533498	-1.110934	-2.514114
H	1.234443	-4.316273	3.254116
H	-0.120512	-1.729592	0.112237
H	-1.111203	-4.822965	3.833796
H	-2.436347	-2.242652	0.692268
H	-2.963104	-3.785059	2.555261

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	1.719377
Cl2	C15	1.715490
F3	C23	1.328712
O4	C14	1.346552
O4	C16	1.422637
O5	C14	1.199203
O6	C21	1.357289
O6	C24	1.369061
N7	C18	1.148306
C8	C11	1.508781
C8	C10	1.519532
C8	C12	1.510392
C8	C9	1.489497
C9	H30	1.087961
C9	C13	1.478440
C9	C10	1.514830
C10	H31	1.083686
C10	C14	1.473954
C11	H33	1.091297
C11	H32	1.090920
C11	H34	1.086646
C12	H36	1.090592
C12	H37	1.090519
C12	H35	1.091641
C13	H38	1.083814
C13	C15	1.326599
C16	C18	1.466739
C16	C17	1.509710
C16	H39	1.092728
C17	C19	1.387966
C17	C20	1.390443
C19	H40	1.082088
C19	C21	1.384949
C20	H41	1.082726
C20	C22	1.384162
C21	C23	1.388603
C22	H42	1.081445
C22	C23	1.381027
C24	C26	1.388345
C24	C25	1.388793
C25	H43	1.081967
C25	C27	1.384122
C26	H44	1.081561
C26	C28	1.387855
C27	H45	1.081970
C27	C29	1.388316
C28	H46	1.082369
C28	C29	1.384971
C29	H47	1.081416

Total SCF energy

	Value	Units
Total Energy	-2149.90798917	Eh
Nuclear Repulsion	3136.37898802	Eh
Electronic Energy	-5286.28697719	Eh
One Electron Energy	-9186.24120554	Eh
Two Electron Energy	3899.95422835	Eh
Potential Energy	-4293.44697036	Eh
Kinetic Energy	2143.53898118	Eh
Virial Ratio	2.00297126
Dispersion correction	-0.028783997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13658	14.11953	-1.01706
y	15.03331	-14.10132	0.93199
z	20.31897	-21.66140	-1.34243
μ [Debye]			4.89263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90798917	Eh
Final Single Point Energy	-2149.93677317
Nuclear Repulsion	3136.37898802	Eh
Dispersion correction	-0.028783997	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License