Cyphenothrin_RS_CONF6_gas

Title:	Cyphenothrin_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458962
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF6_gas
O	-2.451730	2.552475	-2.137774
O	-1.731246	-1.686503	1.008431
O	-1.137732	0.458610	1.212616
O	3.131070	0.022963	-1.359279
N	-0.557529	-4.471497	2.357122
C	-3.554027	1.121905	-0.458419
C	-4.168144	1.058349	0.895276
C	-3.321899	-0.108300	0.411275
C	-2.433687	2.049735	-0.814122
C	-1.384987	1.690040	-1.770721
C	-3.702202	1.953907	2.016681
C	-5.651277	0.772890	0.956622
C	-1.965655	-0.362668	0.920244
C	-0.033859	2.342929	-1.648955
C	-1.367241	0.340798	-2.440101
C	-0.401708	-2.068216	1.344904
C	0.490868	-2.037873	0.127060
C	-0.504202	-3.416534	1.906877
C	1.433874	-1.026703	0.003798
C	0.318418	-2.970887	-0.887362
C	2.219773	-0.959243	-1.141299
C	1.101109	-2.886117	-2.027229
C	2.052916	-1.889078	-2.159340
C	3.699524	0.684137	-0.304375
C	4.358406	-0.001458	0.708054
C	3.648513	2.068842	-0.304969
C	4.960817	0.713967	1.730569
C	4.264863	2.773228	0.718855
C	4.916586	2.101299	1.741355
H	-4.228483	0.940902	-1.289434
H	-3.865630	-1.003600	0.134435
H	-2.180889	2.792844	-0.059598
H	-2.634773	2.151974	2.013906
H	-4.222340	2.911546	1.957138
H	-3.950157	1.506573	2.980501
H	-5.917207	0.281926	1.894041
H	-5.979806	0.129630	0.139382
H	-6.219960	1.702008	0.892929
H	0.615437	1.739819	-1.014504
H	-0.107766	3.337091	-1.208747
H	0.444098	2.438814	-2.625785
H	-0.693350	-0.338509	-1.916732
H	-1.001000	0.433617	-3.464116
H	-2.351882	-0.121718	-2.480925
H	0.003694	-1.413227	2.122189
H	1.535767	-0.286958	0.787253
H	-0.413834	-3.762079	-0.789027
H	0.976270	-3.610376	-2.820751
H	2.668372	-1.822253	-3.046704
H	4.404285	-1.083123	0.695491
H	3.135581	2.585498	-1.105624
H	5.474040	0.181364	2.520127
H	4.227370	3.854400	0.717293
H	5.391030	2.654341	2.540475

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.416025
O1	C10	1.420022
O2	C16	1.423584
O2	C13	1.347317
O3	C13	1.202263
O4	C21	1.357463
O4	C24	1.368617
N5	C18	1.148264
C6	C9	1.497516
C6	H30	1.085467
C6	C7	1.487840
C6	C8	1.524354
C7	C12	1.511600
C7	C11	1.508866
C7	C8	1.520348
C8	C13	1.470765
C8	H31	1.083442
C9	H32	1.088772
C9	C10	1.464320
C10	C15	1.506266
C10	C14	1.505536
C11	H35	1.091118
C11	H33	1.085653
C11	H34	1.091403
C12	H38	1.091200
C12	H37	1.090686
C12	H36	1.091109
C14	H39	1.089888
C14	H41	1.091711
C14	H40	1.089772
C15	H43	1.091492
C15	H44	1.088626
C15	H42	1.090643
C16	H45	1.094319
C16	C17	1.510217
C16	C18	1.464336
C17	C20	1.388995
C17	C19	1.388135
C19	H46	1.082315
C19	C21	1.390480
C20	C22	1.385311
C20	H47	1.082519
C21	C23	1.388828
C22	C23	1.384730
C22	H48	1.081579
C23	H49	1.081973
C24	C26	1.385644
C24	C25	1.388949
C25	H50	1.082710
C25	C27	1.385738
C26	H51	1.082165
C26	C28	1.387178
C27	H52	1.081881
C27	C29	1.388079
C28	C29	1.386268
C28	H53	1.081823
C29	H54	1.081455

Total SCF energy

	Value	Units
Total Energy	-1285.30262036	Eh
Nuclear Repulsion	2801.78330333	Eh
Electronic Energy	-4087.08592369	Eh
One Electron Energy	-7317.11663612	Eh
Two Electron Energy	3230.03071243	Eh
Potential Energy	-2565.05665159	Eh
Kinetic Energy	1279.75403123	Eh
Virial Ratio	2.00433567
Dispersion correction	-0.032365748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12158	14.26037	0.13879
y	15.27727	-14.58019	0.69708
z	-2.54977	2.48402	-0.06574
μ [Debye]			1.81432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30262036	Eh
Final Single Point Energy	-1285.33498611
Nuclear Repulsion	2801.78330333	Eh
Dispersion correction	-0.032365748	Eh

Report data

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