Cyphenothrin_RR_CONF60_water

Title:	Cyphenothrin_RR_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413456
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_CONF60_water
O	-1.053231	1.068757	1.330259
O	-0.869714	2.239702	-0.564436
O	-1.967828	-3.497731	-0.888909
N	-3.480368	0.282763	3.418499
C	2.136122	1.297543	-0.302255
C	2.025992	2.727317	0.125089
C	1.085057	1.708630	0.723144
C	1.741665	0.936687	-1.711880
C	3.260901	0.452142	0.240900
C	3.031093	3.377328	1.002675
C	-0.343972	1.728095	0.393172
C	4.019717	4.164596	0.570266
C	4.257067	4.478747	-0.874945
C	4.986678	4.794511	1.525592
C	-2.452322	0.965407	1.113618
C	-2.806819	-0.065270	0.067352
C	-3.010458	0.583157	2.412596
C	-2.182005	-1.306028	0.084839
C	-3.771184	0.229782	-0.885856
C	-2.527120	-2.247459	-0.874384
C	-4.122448	-0.732344	-1.821875
C	-3.499242	-1.970140	-1.827011
C	-0.615974	-3.626332	-0.669293
C	-0.196039	-4.653947	0.161735
C	0.304339	-2.795992	-1.296835
C	1.163163	-4.852953	0.363457
C	1.658915	-3.000796	-1.078527
C	2.094961	-4.025442	-0.247867
H	1.569219	3.371562	-0.620952
H	1.303392	1.394237	1.737734
H	1.294560	-0.057784	-1.758564
H	1.043781	1.642815	-2.156837
H	2.633516	0.923287	-2.341469
H	3.495624	0.683553	1.279124
H	3.002770	-0.607193	0.185782
H	4.168531	0.602770	-0.346827
H	2.946864	3.189758	2.069367
H	5.262874	4.168654	-1.170462
H	3.551695	3.991329	-1.546098
H	4.203476	5.555687	-1.053232
H	6.011087	4.481095	1.308187
H	4.972048	5.883812	1.435969
H	4.767721	4.538180	2.562045
H	-2.886943	1.934974	0.847837
H	-1.439307	-1.539499	0.839148
H	-4.247458	1.201727	-0.895188
H	-4.875889	-0.511145	-2.566053
H	-3.762127	-2.717886	-2.564298
H	-0.924944	-5.294554	0.641728
H	-0.025066	-2.000756	-1.954386
H	1.491127	-5.656259	1.010192
H	2.376411	-2.354628	-1.567820
H	3.152866	-4.179782	-0.082849

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	1.419532
O1	C11	1.347556
O2	C11	1.206300
O3	C20	1.369744
O3	C23	1.375601
N4	C17	1.150171
C5	C6	1.496331
C5	C8	1.507599
C5	C9	1.508260
C5	C7	1.524852
C6	C10	1.484217
C6	H29	1.086402
C6	C7	1.510216
C7	C11	1.466760
C7	H30	1.084392
C8	H31	1.091355
C8	H33	1.091769
C8	H32	1.087955
C9	H34	1.089291
C9	H35	1.091724
C9	H36	1.091744
C10	H37	1.086328
C10	C12	1.335719
C12	C13	1.497885
C12	C14	1.498150
C13	H40	1.092913
C13	H38	1.093223
C13	H39	1.088840
C14	H42	1.093080
C14	H41	1.093119
C14	H43	1.089900
C15	H44	1.095260
C15	C17	1.464573
C15	C16	1.510839
C16	C19	1.387682
C16	C18	1.389309
C18	C20	1.387626
C18	H45	1.084016
C19	H46	1.082405
C19	C21	1.387517
C20	C22	1.389038
C21	H47	1.081852
C21	C22	1.385839
C22	H48	1.082509
C23	C24	1.386703
C23	C25	1.389334
C24	C26	1.388425
C24	H49	1.082623
C25	H50	1.083181
C25	C27	1.387256
C26	C28	1.388070
C26	H51	1.082186
C27	C28	1.389256
C27	H52	1.082470
C28	H53	1.081765

Solvation input


CPCM Dielectric	-0.03644923Eh
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	-1210.09291815	Eh
Nuclear Repulsion	2527.88510067	Eh
Electronic Energy	-3737.97801883	Eh
One Electron Energy	-6666.93115900	Eh
Two Electron Energy	2928.95314017	Eh
Potential Energy	-2414.78319740	Eh
Kinetic Energy	1204.69027924	Eh
Virial Ratio	2.00448467
Dispersion correction	-0.028019743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.38448	-34.41436	1.97011
y	17.63328	-17.24028	0.39300
z	-6.61711	5.32423	-1.29288
μ [Debye]			6.07237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09291815	Eh
Final Single Point Energy	-1210.1209379
CPCM Dielectric	-0.03644923	Eh
Nuclear Repulsion	2527.88510067	Eh
Dispersion correction	-0.028019743	Eh

Report data

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