Cyphenothrin_RR_CONF237_water

Title:	Cyphenothrin_RR_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458871
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_CONF237_water
O	-1.129656	1.348623	-0.417271
O	-1.044727	3.407735	0.436699
O	-1.377881	-3.661240	-0.032876
N	-2.364548	1.352969	2.761960
C	1.755705	3.633852	-0.973092
C	1.980775	2.925823	0.317350
C	0.886519	2.440208	-0.629301
C	1.195973	5.035018	-0.961374
C	2.722473	3.393321	-2.108413
C	3.161510	2.059614	0.565934
C	-0.498919	2.510161	-0.158931
C	3.123222	0.848357	1.128881
C	1.860720	0.178144	1.583289
C	4.372230	0.047349	1.332922
C	-2.408861	1.129299	0.152443
C	-2.798418	-0.288778	-0.183612
C	-2.361900	1.286520	1.612987
C	-1.892776	-1.310351	0.078286
C	-4.034976	-0.562456	-0.745655
C	-2.224419	-2.611523	-0.261923
C	-4.365752	-1.877497	-1.047308
C	-3.464206	-2.903422	-0.818845
C	-0.018838	-3.466885	-0.135301
C	0.543540	-2.795776	-1.214760
C	0.780893	-4.016551	0.854729
C	1.923074	-2.672475	-1.289577
C	2.161138	-3.898113	0.759091
C	2.737381	-3.223274	-0.307855
H	1.596992	3.454415	1.187492
H	1.120095	1.529292	-1.167954
H	0.564838	5.213385	-1.833614
H	0.614824	5.258731	-0.070213
H	2.018218	5.751700	-1.001603
H	3.087238	2.366515	-2.136651
H	2.244874	3.602081	-3.067129
H	3.587826	4.052620	-2.019165
H	4.126278	2.464744	0.272142
H	2.013709	-0.302718	2.551744
H	1.018126	0.859414	1.684280
H	1.572912	-0.616824	0.888213
H	4.289184	-0.929705	0.849157
H	5.254202	0.548481	0.934853
H	4.541990	-0.149519	2.394327
H	-3.148892	1.834802	-0.237444
H	-0.936843	-1.090570	0.539695
H	-4.732096	0.239912	-0.948831
H	-5.329298	-2.103076	-1.483734
H	-3.715803	-3.925271	-1.072084
H	-0.080696	-2.373662	-1.992344
H	0.328573	-4.538620	1.688258
H	2.362009	-2.147385	-2.127771
H	2.785307	-4.333008	1.528610
H	3.812792	-3.127937	-0.376447

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	1.346751
O1	C15	1.417407
O2	C11	1.207609
O3	C20	1.367843
O3	C23	1.376685
N4	C17	1.150896
C5	C6	1.489027
C5	C8	1.508875
C5	C9	1.510447
C5	C7	1.516068
C6	C10	1.485344
C6	H29	1.088047
C6	C7	1.526226
C7	C11	1.464780
C7	H30	1.083731
C8	H33	1.091484
C8	H31	1.091306
C8	H32	1.087175
C9	H36	1.091548
C9	H34	1.090037
C9	H35	1.091246
C10	C12	1.336233
C10	H37	1.086840
C12	C14	1.497754
C12	C13	1.499861
C13	H39	1.088252
C13	H40	1.094504
C13	H38	1.092034
C14	H42	1.089710
C14	H43	1.092774
C14	H41	1.093417
C15	C17	1.469732
C15	H44	1.094254
C15	C16	1.508519
C16	C19	1.385593
C16	C18	1.390104
C18	C20	1.385200
C18	H45	1.083979
C19	H46	1.082151
C19	C21	1.389151
C20	C22	1.390122
C21	C22	1.384739
C21	H47	1.081561
C22	H48	1.082408
C23	C25	1.386312
C23	C24	1.389924
C24	H49	1.082815
C24	C26	1.387053
C25	H50	1.082553
C25	C27	1.388615
C26	C28	1.389336
C26	H51	1.082106
C27	C28	1.387745
C27	H52	1.082072
C28	H53	1.081805

Solvation input


CPCM Dielectric	-0.03749164Eh
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	-1210.09110752	Eh
Nuclear Repulsion	2587.55024099	Eh
Electronic Energy	-3797.64134851	Eh
One Electron Energy	-6786.33407852	Eh
Two Electron Energy	2988.69273001	Eh
Potential Energy	-2414.78653030	Eh
Kinetic Energy	1204.69542278	Eh
Virial Ratio	2.00447888
Dispersion correction	-0.030175005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.07774	-26.06561	1.01213
y	10.94935	-11.80175	-0.85240
z	-4.94073	2.55267	-2.38806
μ [Debye]			6.93953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09110752	Eh
Final Single Point Energy	-1210.12128252
CPCM Dielectric	-0.03749164	Eh
Nuclear Repulsion	2587.55024099	Eh
Dispersion correction	-0.030175005	Eh

Report data

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