Cyphenothrin_RR_CONF85_gas

Title:	Cyphenothrin_RR_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458558
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF85_gas
O	-1.137697	1.814846	0.400535
O	-1.313786	2.516096	-1.712936
O	-1.204581	-3.362097	0.247385
N	-3.356914	1.385724	2.818771
C	1.630853	3.064264	0.486714
C	1.773286	1.644511	0.046988
C	0.819441	2.563863	-0.695460
C	1.000749	3.372967	1.823906
C	2.722722	4.043354	0.118121
C	3.013718	1.153911	-0.606111
C	-0.633823	2.319905	-0.743583
C	3.104503	0.477745	-1.753167
C	1.931691	0.091930	-2.602744
C	4.436641	0.041865	-2.285901
C	-2.486238	1.373968	0.355634
C	-2.582151	-0.006736	-0.246611
C	-2.958241	1.382487	1.741962
C	-1.840223	-1.038971	0.314156
C	-3.375897	-0.231498	-1.359288
C	-1.887275	-2.301411	-0.257847
C	-3.437213	-1.505643	-1.905183
C	-2.691710	-2.538959	-1.366768
C	0.021967	-3.182060	0.824123
C	0.995648	-2.372614	0.251145
C	0.289077	-3.889994	1.985830
C	2.239205	-2.272120	0.855337
C	1.541444	-3.790618	2.573144
C	2.518871	-2.980559	2.015448
H	1.288794	0.923031	0.701944
H	1.171708	2.914618	-1.658599
H	0.462263	4.321694	1.796439
H	0.313083	2.605761	2.167520
H	1.786097	3.465960	2.576191
H	3.519887	4.027505	0.863982
H	3.171781	3.823404	-0.850164
H	2.327163	5.059464	0.080046
H	3.934166	1.360513	-0.065616
H	0.970681	0.333773	-2.156050
H	1.978952	0.585037	-3.576913
H	1.945898	-0.982161	-2.803968
H	4.483744	-1.045569	-2.383576
H	4.610916	0.450168	-3.284364
H	5.259387	0.358609	-1.646185
H	-3.105808	2.072406	-0.215376
H	-1.231943	-0.860545	1.192915
H	-3.933966	0.581767	-1.803685
H	-4.057565	-1.691150	-2.771403
H	-2.724855	-3.531375	-1.796369
H	0.792231	-1.824467	-0.659848
H	-0.480210	-4.515527	2.418940
H	2.988937	-1.632995	0.406915
H	1.748226	-4.345840	3.478439
H	3.492050	-2.902461	2.480627

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	C15	1.419490
O1	C11	1.348325
O2	C11	1.200202
O3	C20	1.358818
O3	C23	1.367282
N4	C17	1.148246
C5	C9	1.512169
C5	C8	1.510103
C5	C6	1.493099
C5	C7	1.518659
C6	C10	1.485227
C6	H29	1.088225
C6	C7	1.518637
C7	C11	1.474384
C7	H30	1.083862
C8	H33	1.091491
C8	H31	1.091240
C8	H32	1.086076
C9	H34	1.091802
C9	H36	1.091053
C9	H35	1.089774
C10	H37	1.087218
C10	C12	1.334608
C12	C14	1.499463
C12	C13	1.498707
C13	H39	1.092883
C13	H40	1.092870
C13	H38	1.086998
C14	H43	1.089254
C14	H42	1.092708
C14	H41	1.092827
C15	C16	1.509385
C15	C17	1.464502
C15	H44	1.094411
C16	C18	1.389398
C16	C19	1.385136
C18	C20	1.386779
C18	H45	1.083539
C19	C21	1.387518
C19	H46	1.081818
C20	C22	1.390414
C21	H47	1.081474
C21	C22	1.383260
C22	H48	1.081917
C23	C24	1.389806
C23	C25	1.386392
C24	C26	1.386211
C24	H49	1.082475
C25	H50	1.081979
C25	C27	1.386808
C26	C28	1.387788
C26	H51	1.082433
C27	C28	1.386573
C27	H52	1.081938
C28	H53	1.081466

Total SCF energy

	Value	Units
Total Energy	-1210.07923070	Eh
Nuclear Repulsion	2619.17067382	Eh
Electronic Energy	-3829.24990452	Eh
One Electron Energy	-6848.95898499	Eh
Two Electron Energy	3019.70908046	Eh
Potential Energy	-2414.85193240	Eh
Kinetic Energy	1204.77270170	Eh
Virial Ratio	2.00440459
Dispersion correction	-0.030935570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.78569	-27.39390	1.39179
y	9.63892	-9.87671	-0.23779
z	-7.65196	6.77538	-0.87658
μ [Debye]			4.22429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0792307	Eh
Final Single Point Energy	-1210.11016627
Nuclear Repulsion	2619.17067382	Eh
Dispersion correction	-0.030935570	Eh

Report data

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