Cyphenothrin_RR_CONF270_water

Title:	Cyphenothrin_RR_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF270_water
O	-1.114354	1.458518	-0.521766
O	-0.999112	3.369815	0.625035
O	-1.220398	-3.596745	-0.737638
N	-2.084160	1.004559	2.722951
C	1.647861	3.928646	-0.964500
C	2.021740	2.970239	0.111145
C	0.821962	2.671449	-0.788320
C	1.098216	5.281925	-0.583236
C	2.472225	3.960988	-2.229728
C	3.204319	2.074115	0.039206
C	-0.497718	2.599834	-0.158795
C	3.214425	0.809103	0.468831
C	2.019421	0.133686	1.072038
C	4.436186	-0.048963	0.351488
C	-2.330739	1.113511	0.117889
C	-2.710945	-0.268025	-0.354976
C	-2.164778	1.084465	1.577884
C	-1.757079	-1.280172	-0.296080
C	-3.989877	-0.517888	-0.822065
C	-2.099886	-2.554305	-0.717438
C	-4.318980	-1.804102	-1.234590
C	-3.384781	-2.822159	-1.184020
C	-0.041756	-3.516053	-0.026767
C	1.150811	-3.555169	-0.730765
C	-0.054569	-3.460796	1.360613
C	2.351717	-3.554734	-0.032054
C	1.151603	-3.449631	2.045754
C	2.356103	-3.499374	1.354354
H	1.739199	3.291647	1.111350
H	0.996020	1.898739	-1.527783
H	0.655534	5.301527	0.409594
H	1.907453	6.014303	-0.593026
H	0.345727	5.617638	-1.298845
H	1.887662	4.371664	-3.054714
H	3.349727	4.596436	-2.097519
H	2.818299	2.971780	-2.529315
H	4.112617	2.490084	-0.388038
H	1.237836	0.826012	1.379817
H	1.580241	-0.577244	0.365413
H	2.311752	-0.444493	1.950814
H	5.264897	0.476289	-0.122832
H	4.768715	-0.394564	1.333304
H	4.224702	-0.947510	-0.234806
H	-3.121853	1.832065	-0.116622
H	-0.760087	-1.066654	0.070725
H	-4.722328	0.277664	-0.864602
H	-5.315283	-2.014039	-1.599512
H	-3.642267	-3.822528	-1.507683
H	1.140631	-3.597234	-1.812473
H	-0.993174	-3.433372	1.900532
H	3.285214	-3.591801	-0.578305
H	1.147431	-3.408204	3.127053
H	3.292783	-3.492463	1.895629

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	C11	1.347067
O1	C15	1.416962
O2	C11	1.207748
O3	C20	1.364034
O3	C23	1.378784
N4	C17	1.150679
C5	C9	1.510438
C5	C6	1.488402
C5	C7	1.514494
C5	C8	1.509581
C6	C10	1.485499
C6	H29	1.087907
C6	C7	1.528980
C7	H30	1.083597
C7	C11	1.463894
C8	H33	1.091347
C8	H31	1.087227
C8	H32	1.091484
C9	H35	1.091459
C9	H36	1.089978
C9	H34	1.091316
C10	H37	1.086542
C10	C12	1.336015
C12	C13	1.499360
C12	C14	1.497580
C13	H40	1.091786
C13	H39	1.094358
C13	H38	1.088540
C14	H41	1.089785
C14	H43	1.093551
C14	H42	1.092693
C15	H44	1.094156
C15	C17	1.469684
C15	C16	1.508907
C16	C18	1.392038
C16	C19	1.384294
C18	C20	1.385090
C18	H45	1.083572
C19	H46	1.082218
C19	C21	1.390263
C20	C22	1.392982
C21	H47	1.081601
C21	C22	1.382651
C22	H48	1.082495
C23	C25	1.388539
C23	C24	1.385409
C24	H49	1.082573
C24	C26	1.389378
C25	H50	1.083164
C25	C27	1.387225
C26	H51	1.082211
C26	C28	1.387520
C27	C28	1.389722
C27	H52	1.082100
C28	H53	1.081848

Solvation input


CPCM Dielectric	-0.03727087Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09115610	Eh
Nuclear Repulsion	2581.44461342	Eh
Electronic Energy	-3791.53576952	Eh
One Electron Energy	-6774.38070582	Eh
Two Electron Energy	2982.84493630	Eh
Potential Energy	-2414.79246993	Eh
Kinetic Energy	1204.70131383	Eh
Virial Ratio	2.00447401
Dispersion correction	-0.030367002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72498	-24.86423	0.86075
y	12.22375	-12.86597	-0.64222
z	-4.70994	2.65899	-2.05095
μ [Debye]			5.88454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0911561	Eh
Final Single Point Energy	-1210.1215231
CPCM Dielectric	-0.03727087	Eh
Nuclear Repulsion	2581.44461342	Eh
Dispersion correction	-0.030367002	Eh

Report data

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