Cyphenothrin_RR_CONF272_water

Title:	Cyphenothrin_RR_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458875
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_CONF272_water
O	-1.123791	1.457142	-0.522994
O	-1.001734	3.382352	0.600575
O	-1.225416	-3.605980	-0.695662
N	-2.023152	1.012605	2.738129
C	1.658125	3.901795	-1.003971
C	2.010957	2.972240	0.102633
C	0.817873	2.657647	-0.801730
C	1.119950	5.270892	-0.667559
C	2.495773	3.888755	-2.260850
C	3.179496	2.056255	0.074796
C	-0.504512	2.603017	-0.176717
C	3.160303	0.812826	0.563439
C	1.943629	0.195723	1.186405
C	4.358607	-0.081093	0.483514
C	-2.328453	1.111464	0.138878
C	-2.711365	-0.272381	-0.325218
C	-2.133743	1.088404	1.595421
C	-1.759288	-1.286216	-0.259007
C	-3.987496	-0.520736	-0.799932
C	-2.100114	-2.559957	-0.682942
C	-4.315381	-1.806949	-1.214185
C	-3.382686	-2.825694	-1.158324
C	-0.020240	-3.505058	-0.032906
C	1.143569	-3.508501	-0.784206
C	0.020723	-3.465699	1.354082
C	2.370793	-3.488437	-0.133573
C	1.252665	-3.436093	1.991359
C	2.429110	-3.449689	1.252229
H	1.718632	3.325771	1.089197
H	0.994860	1.863907	-1.517810
H	0.621034	5.311743	0.297481
H	1.945094	5.984804	-0.638297
H	0.417498	5.614233	-1.428975
H	3.373242	4.526744	-2.141398
H	2.843032	2.889217	-2.522393
H	1.920735	4.271329	-3.105749
H	4.095915	2.432734	-0.371009
H	2.217522	-0.399073	2.059691
H	1.202840	0.926599	1.506473
H	1.457397	-0.489163	0.484745
H	4.131617	-0.979203	-0.097583
H	5.212081	0.413078	0.019765
H	4.659832	-0.426004	1.475539
H	-3.126181	1.826355	-0.083830
H	-0.765377	-1.072867	0.115804
H	-4.718186	0.276007	-0.848509
H	-5.309319	-2.015630	-1.586170
H	-3.638806	-3.825539	-1.484825
H	1.091251	-3.538974	-1.865008
H	-0.896559	-3.465529	1.929514
H	3.282444	-3.498525	-0.716247
H	1.291024	-3.408242	3.072331
H	3.386376	-3.429690	1.755961

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	1.347755
O1	C15	1.417314
O2	C11	1.207798
O3	C20	1.363606
O3	C23	1.379087
N4	C17	1.150547
C5	C8	1.509050
C5	C9	1.510486
C5	C6	1.487661
C5	C7	1.514869
C6	C10	1.485021
C6	H29	1.088001
C6	C7	1.529801
C7	H30	1.083567
C7	C11	1.463669
C8	H32	1.091508
C8	H33	1.091364
C8	H31	1.087147
C9	H34	1.091444
C9	H35	1.089986
C9	H36	1.091277
C10	H37	1.086417
C10	C12	1.336135
C12	C13	1.499733
C12	C14	1.497134
C13	H38	1.091526
C13	H40	1.094448
C13	H39	1.088757
C14	H42	1.089810
C14	H41	1.093526
C14	H43	1.092618
C15	C16	1.508984
C15	H44	1.094092
C15	C17	1.469681
C16	C18	1.392371
C16	C19	1.384032
C18	H45	1.083448
C18	C20	1.385027
C19	C21	1.390488
C19	H46	1.082158
C20	C22	1.393411
C21	H47	1.081588
C21	C22	1.382346
C22	H48	1.082539
C23	C25	1.388151
C23	C24	1.385249
C24	C26	1.389174
C24	H49	1.082497
C25	H50	1.082833
C25	C27	1.387328
C26	H51	1.081997
C26	C28	1.387570
C27	C28	1.389432
C27	H52	1.082011
C28	H53	1.081898

Solvation input


CPCM Dielectric	-0.03722333Eh
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	-1210.09102419	Eh
Nuclear Repulsion	2586.21751259	Eh
Electronic Energy	-3796.30853678	Eh
One Electron Energy	-6783.93216854	Eh
Two Electron Energy	2987.62363177	Eh
Potential Energy	-2414.79623836	Eh
Kinetic Energy	1204.70521417	Eh
Virial Ratio	2.00447065
Dispersion correction	-0.030648084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.50581	-24.65260	0.85321
y	12.11884	-12.78594	-0.66710
z	-4.63070	2.57743	-2.05327
μ [Debye]			5.90052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09102419	Eh
Final Single Point Energy	-1210.12167227
CPCM Dielectric	-0.03722333	Eh
Nuclear Repulsion	2586.21751259	Eh
Dispersion correction	-0.030648084	Eh

Report data

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