Cyfluthrin_beta_CONF5_gas

Title:	Cyfluthrin_beta_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455435
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_CONF5_gas
Cl	-1.727851	-0.480863	-1.880509
Cl	-4.487603	-1.076740	-1.287624
F	4.279140	-3.202812	0.761447
O	0.884737	1.975889	0.008205
O	0.633767	3.195052	-1.856161
O	1.702309	-2.921616	0.196475
N	3.273720	3.733696	1.526757
C	-1.989384	3.092841	0.568594
C	-1.914237	1.614722	0.362523
C	-1.303352	2.532587	-0.666423
C	-1.185624	3.715495	1.683338
C	-3.297537	3.800158	0.305047
C	-3.105720	0.810758	0.013218
C	0.149000	2.625427	-0.922113
C	-3.106347	-0.123279	-0.927175
C	2.289887	1.965796	-0.132380
C	2.821042	0.573932	0.149122
C	2.844276	2.955065	0.799763
C	1.976908	-0.522939	0.047547
C	4.163930	0.389235	0.445959
C	2.460794	-1.804052	0.275178
C	4.660151	-0.890143	0.641009
C	3.810890	-1.972582	0.561281
C	0.362951	-2.859709	0.475220
C	-0.495195	-3.537635	-0.374587
C	-0.127146	-2.188163	1.588741
C	-1.857616	-3.532524	-0.115344
C	-1.491900	-2.181162	1.828113
C	-2.362814	-2.849169	0.979221
H	-1.206200	1.090654	0.999694
H	-1.863598	2.669669	-1.584297
H	-0.278287	3.164706	1.920843
H	-0.900523	4.738409	1.432974
H	-1.787667	3.755655	2.592569
H	-3.928331	3.789632	1.196111
H	-3.120509	4.842880	0.038863
H	-3.862592	3.343879	-0.508154
H	-4.019321	0.958906	0.576902
H	2.568711	2.273926	-1.146201
H	0.932329	-0.394024	-0.200420
H	4.833690	1.234608	0.537242
H	5.704330	-1.050039	0.872948
H	-0.094827	-4.059491	-1.233639
H	0.546183	-1.676007	2.264171
H	-2.527923	-4.055167	-0.784307
H	-1.874426	-1.654882	2.692890
H	-3.427009	-2.835693	1.169206

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	1.713757
Cl2	C15	1.716648
F3	C23	1.331462
O4	C16	1.412201
O4	C14	1.352294
O5	C14	1.196627
O6	C21	1.352939
O6	C24	1.369456
N7	C18	1.148568
C8	C9	1.494305
C8	C11	1.508768
C8	C10	1.519800
C8	C12	1.510304
C9	H30	1.087175
C9	C10	1.508107
C9	C13	1.479190
C10	H31	1.084048
C10	C14	1.477607
C11	H34	1.091224
C11	H33	1.091017
C11	H32	1.087675
C12	H36	1.090625
C12	H37	1.090309
C12	H35	1.091791
C13	H38	1.083676
C13	C15	1.325430
C16	C17	1.516131
C16	H39	1.095682
C16	C18	1.467955
C17	C20	1.387650
C17	C19	1.387806
C19	H40	1.081320
C19	C21	1.388241
C20	H41	1.082389
C20	C22	1.386033
C21	C23	1.390330
C22	C23	1.378142
C22	H42	1.081514
C24	C25	1.384980
C24	C26	1.389640
C25	H43	1.081942
C25	C27	1.386876
C26	H44	1.082535
C26	C28	1.385605
C27	H45	1.081656
C27	C29	1.385739
C28	C29	1.387567
C28	H46	1.082190
C29	H47	1.081104

Total SCF energy

	Value	Units
Total Energy	-2149.90795362	Eh
Nuclear Repulsion	3165.00557924	Eh
Electronic Energy	-5314.91353286	Eh
One Electron Energy	-9242.90573597	Eh
Two Electron Energy	3927.99220310	Eh
Potential Energy	-4293.44766285	Eh
Kinetic Energy	2143.53970922	Eh
Virial Ratio	2.00297090
Dispersion correction	-0.031544261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.47420	7.07950	-1.39471
y	20.01021	-20.27775	-0.26754
z	13.72433	-13.45993	0.26440
μ [Debye]			3.67172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90795362	Eh
Final Single Point Energy	-2149.93949788
Nuclear Repulsion	3165.00557924	Eh
Dispersion correction	-0.031544261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License