Cyfluthrin_CONF45_gas

Title:	Cyfluthrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454992
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_CONF45_gas
Cl	-5.351724	1.352944	0.008172
Cl	-5.661024	4.207220	-0.296853
F	4.706437	-2.668414	-1.644945
O	1.216480	2.097510	0.432920
O	-0.169920	0.379437	0.796651
O	3.293049	-3.298967	0.513973
N	3.915643	3.297727	1.920235
C	-1.515449	1.556307	-1.806444
C	-2.330087	1.879033	-0.587438
C	-0.854239	2.200546	-0.601227
C	-1.647780	2.427115	-3.032783
C	-1.269272	0.103994	-2.132983
C	-3.298714	2.986885	-0.568606
C	0.055102	1.438368	0.277958
C	-4.595743	2.859713	-0.318385
C	2.214107	1.446090	1.212979
C	2.904345	0.346700	0.444874
C	3.157556	2.496771	1.600526
C	2.758076	-0.968448	0.858465
C	3.659733	0.643002	-0.682894
C	3.358799	-1.998496	0.149230
C	4.273807	-0.376861	-1.389182
C	4.117419	-1.683846	-0.972098
C	2.113916	-3.851884	0.932197
C	2.220813	-4.936141	1.791672
C	0.869578	-3.409969	0.502559
C	1.073957	-5.582348	2.221733
C	-0.269648	-4.062293	0.951042
C	-0.176808	-5.147364	1.808074
H	-2.598255	1.018333	0.015475
H	-0.577823	3.241030	-0.732766
H	-1.759369	3.484431	-2.795686
H	-0.767287	2.324927	-3.668445
H	-2.518952	2.129474	-3.618115
H	-0.322677	-0.018871	-2.662375
H	-1.249149	-0.533126	-1.252385
H	-2.062837	-0.260471	-2.786796
H	-2.940220	3.989425	-0.767763
H	1.775924	1.036843	2.129021
H	2.158619	-1.199636	1.729830
H	3.784363	1.667567	-1.008981
H	4.873188	-0.166585	-2.264560
H	3.199923	-5.268239	2.110534
H	0.775304	-2.566106	-0.168191
H	1.161432	-6.428708	2.889917
H	-1.238790	-3.712843	0.621033
H	-1.070851	-5.649834	2.150625

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	1.717120
Cl2	C15	1.717866
F3	C23	1.330052
O4	C14	1.344351
O4	C16	1.424114
O5	C14	1.200422
O6	C24	1.367839
O6	C21	1.352252
N7	C18	1.148234
C8	C11	1.509876
C8	C10	1.518154
C8	C9	1.501254
C8	C12	1.508789
C9	C13	1.471710
C9	C10	1.510526
C9	H30	1.084538
C10	C14	1.476747
C10	H31	1.084581
C11	H32	1.089304
C11	H33	1.090769
C11	H34	1.090937
C12	H35	1.091510
C12	H36	1.087097
C12	H37	1.090895
C13	C15	1.327052
C13	H38	1.083175
C16	C17	1.508334
C16	H39	1.094815
C16	C18	1.464315
C17	C19	1.386386
C17	C20	1.389340
C19	H40	1.082623
C19	C21	1.387401
C20	H41	1.082404
C20	C22	1.384215
C21	C23	1.389923
C22	H42	1.081555
C22	C23	1.380806
C24	C25	1.387709
C24	C26	1.388616
C25	H43	1.081951
C25	C27	1.384852
C26	H44	1.082080
C26	C28	1.387263
C27	H45	1.081872
C27	C29	1.387349
C28	C29	1.385822
C28	H46	1.081784
C29	H47	1.081263

Total SCF energy

	Value	Units
Total Energy	-2149.91345820	Eh
Nuclear Repulsion	2918.86449529	Eh
Electronic Energy	-5068.77795349	Eh
One Electron Energy	-8750.60811726	Eh
Two Electron Energy	3681.83016376	Eh
Potential Energy	-4293.44170833	Eh
Kinetic Energy	2143.52825013	Eh
Virial Ratio	2.00297883
Dispersion correction	-0.024692346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.29579	-11.06080	-0.76501
y	-12.47529	12.14557	-0.32971
z	-7.84806	6.96274	-0.88532
μ [Debye]			3.08986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9134582	Eh
Final Single Point Energy	-2149.93815055
Nuclear Repulsion	2918.86449529	Eh
Dispersion correction	-0.024692346	Eh

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