Cyphenothrin_RR_CONF982_water

Title:	Cyphenothrin_RR_CONF982_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458938
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_CONF982_water
O	-0.681342	1.366523	0.173183
O	-0.925567	3.178084	1.444087
O	-1.595924	-3.733789	-0.540530
N	-2.798107	0.671933	2.761061
C	2.323962	1.663228	0.829695
C	2.025280	2.097453	-0.561970
C	1.225786	2.694062	0.584274
C	1.991901	0.250647	1.245084
C	3.546335	2.210311	1.526763
C	2.947539	2.964705	-1.341434
C	-0.207406	2.458685	0.787730
C	2.561521	3.887713	-2.225890
C	1.126459	4.188912	-2.529046
C	3.558652	4.707133	-2.985646
C	-2.072191	1.092369	0.281114
C	-2.333192	-0.142374	-0.540929
C	-2.457236	0.879221	1.682200
C	-1.846263	-1.370291	-0.106336
C	-3.002814	-0.030580	-1.749317
C	-2.022682	-2.489224	-0.905585
C	-3.186530	-1.164116	-2.530460
C	-2.694567	-2.390621	-2.119579
C	-0.526197	-3.866200	0.316361
C	0.686292	-3.239171	0.059901
C	-0.683208	-4.694182	1.416388
C	1.747702	-3.442250	0.929452
C	0.392180	-4.900107	2.270286
C	1.606015	-4.269765	2.036144
H	1.480111	1.364485	-1.151341
H	1.496512	3.703889	0.870828
H	2.882571	-0.371117	1.136396
H	1.687764	0.204529	2.292282
H	1.209125	-0.204765	0.642620
H	3.748911	3.248587	1.264593
H	3.420473	2.161539	2.609638
H	4.429789	1.622409	1.270803
H	4.011569	2.806856	-1.188250
H	0.886696	5.222660	-2.266155
H	0.933042	4.092753	-3.600276
H	0.427392	3.538957	-2.005708
H	4.585479	4.452997	-2.723624
H	3.439279	4.569601	-4.063235
H	3.413762	5.773299	-2.793429
H	-2.662494	1.931082	-0.099924
H	-1.336672	-1.448635	0.846986
H	-3.375074	0.930346	-2.079827
H	-3.708193	-1.088977	-3.474888
H	-2.830321	-3.271968	-2.733180
H	0.806857	-2.600735	-0.806518
H	-1.634609	-5.177294	1.599170
H	2.692561	-2.951818	0.735181
H	0.272416	-5.549758	3.127250
H	2.438858	-4.425250	2.708646

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	1.421714
O1	C11	1.339814
O2	C11	1.209998
O3	C20	1.365405
O3	C23	1.376993
N4	C17	1.150262
C5	C9	1.509768
C5	C6	1.488118
C5	C8	1.509370
C5	C7	1.526054
C6	H29	1.087111
C6	C10	1.486692
C6	C7	1.519542
C7	H30	1.084046
C7	C11	1.466573
C8	H31	1.091649
C8	H32	1.091444
C8	H33	1.087705
C9	H34	1.089857
C9	H35	1.091255
C9	H36	1.091620
C10	C12	1.335371
C10	H37	1.086527
C12	C13	1.497340
C12	C14	1.497648
C13	H38	1.093267
C13	H39	1.092790
C13	H40	1.088586
C14	H42	1.092869
C14	H41	1.089777
C14	H43	1.093001
C15	C17	1.468582
C15	H44	1.094115
C15	C16	1.506143
C16	C19	1.386035
C16	C18	1.390594
C18	C20	1.386338
C18	H45	1.083810
C19	C21	1.388827
C19	H46	1.082217
C20	C22	1.391019
C21	H47	1.081537
C21	C22	1.383895
C22	H48	1.082455
C23	C24	1.388908
C23	C25	1.385737
C24	H49	1.082967
C24	C26	1.387066
C25	H50	1.082576
C25	C27	1.388527
C26	H51	1.082138
C26	C28	1.389109
C27	H52	1.082025
C27	C28	1.387641
C28	H53	1.081694

Solvation input


CPCM Dielectric	-0.03967127Eh
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	-1210.09082480	Eh
Nuclear Repulsion	2540.22347884	Eh
Electronic Energy	-3750.31430363	Eh
One Electron Energy	-6691.38970385	Eh
Two Electron Energy	2941.07540022	Eh
Potential Energy	-2414.79608190	Eh
Kinetic Energy	1204.70525710	Eh
Virial Ratio	2.00447044
Dispersion correction	-0.028042444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.18757	-25.50460	1.68298
y	17.01663	-17.25015	-0.23352
z	-9.38578	6.85770	-2.52808
μ [Debye]			7.74232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0908248	Eh
Final Single Point Energy	-1210.11886724
CPCM Dielectric	-0.03967127	Eh
Nuclear Repulsion	2540.22347884	Eh
Dispersion correction	-0.028042444	Eh

Report data

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