Cyphenothrin_RS_CONF40_water

Title:	Cyphenothrin_RS_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459063
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF40_water
O	-2.426280	2.823876	-1.970260
O	-1.810860	-1.727405	0.924573
O	-1.240981	0.416826	1.204326
O	3.787300	-0.959574	-0.773432
N	-0.755663	-4.556103	2.260139
C	-3.586838	1.140392	-0.579448
C	-4.331740	0.862239	0.678392
C	-3.328609	-0.161567	0.165480
C	-2.572126	2.235432	-0.678708
C	-1.307782	2.131439	-1.408965
C	-4.057552	1.646170	1.937008
C	-5.777187	0.446783	0.548211
C	-2.037021	-0.402202	0.816280
C	-0.166593	3.012229	-0.977702
C	-0.902228	0.869429	-2.120239
C	-0.506752	-2.131173	1.318231
C	0.438656	-2.123495	0.139852
C	-0.662249	-3.488312	1.843028
C	1.668534	-1.494281	0.251498
C	0.060880	-2.743864	-1.047112
C	2.529948	-1.496026	-0.840290
C	0.928277	-2.729263	-2.125886
C	2.162552	-2.102017	-2.031143
C	3.985508	0.244905	-0.143547
C	3.115006	1.312473	-0.317381
C	5.130706	0.377237	0.627276
C	3.398963	2.522654	0.298524
C	5.407911	1.597561	1.227444
C	4.543638	2.672263	1.070509
H	-4.143381	0.984861	-1.498111
H	-3.764533	-1.047633	-0.279313
H	-2.604616	2.968326	0.126631
H	-4.675508	2.545598	1.948595
H	-4.325745	1.053288	2.812672
H	-3.023964	1.960328	2.056983
H	-5.957325	-0.115036	-0.368706
H	-6.423851	1.325912	0.532887
H	-6.081948	-0.176670	1.390261
H	0.492806	3.247230	-1.815202
H	0.426228	2.502511	-0.218365
H	-0.521084	3.949184	-0.547260
H	-0.423346	1.112476	-3.070764
H	-1.742787	0.207687	-2.326137
H	-0.172141	0.317733	-1.526481
H	-0.116423	-1.511451	2.131053
H	1.953132	-1.021004	1.183693
H	-0.898473	-3.238212	-1.131924
H	0.643546	-3.207241	-3.053331
H	2.841429	-2.091230	-2.874079
H	2.229495	1.208932	-0.932411
H	5.800427	-0.464247	0.751023
H	2.720931	3.355704	0.163608
H	6.302585	1.702605	1.826855
H	4.760796	3.620089	1.544336

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	C10	1.430230
O1	C9	1.426760
O2	C13	1.348718
O2	C16	1.420807
O3	C13	1.206261
O4	C24	1.373612
O4	C21	1.368643
N5	C18	1.150168
C6	C7	1.488089
C6	C9	1.496197
C6	H30	1.085298
C6	C8	1.522070
C7	C11	1.507926
C7	C8	1.522343
C7	C12	1.509592
C8	C13	1.466167
C8	H31	1.083044
C9	C10	1.463781
C9	H32	1.089385
C10	C15	1.504345
C10	C14	1.504690
C11	H35	1.086919
C11	H33	1.091318
C11	H34	1.090974
C12	H36	1.090333
C12	H38	1.091156
C12	H37	1.091456
C14	H39	1.091530
C14	H40	1.089882
C14	H41	1.090334
C15	H42	1.091741
C15	H43	1.089420
C15	H44	1.090846
C16	C18	1.463358
C16	H45	1.094117
C16	C17	1.510772
C17	C19	1.385992
C17	C20	1.391566
C19	H46	1.083501
C19	C21	1.390697
C20	C22	1.384321
C20	H47	1.082558
C21	C23	1.385762
C22	C23	1.387749
C22	H48	1.081522
C23	H49	1.082373
C24	C25	1.388414
C24	C26	1.386780
C25	C27	1.387267
C25	H50	1.083103
C26	C28	1.387889
C26	H51	1.082559
C27	C29	1.388749
C27	H52	1.082544
C28	H53	1.082021
C28	C29	1.388013
C29	H54	1.081686

Solvation input


CPCM Dielectric	-0.04141203Eh
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	-1285.31741480	Eh
Nuclear Repulsion	2784.17090176	Eh
Electronic Energy	-4069.48831656	Eh
One Electron Energy	-7281.85745832	Eh
Two Electron Energy	3212.36914176	Eh
Potential Energy	-2564.99035298	Eh
Kinetic Energy	1279.67293818	Eh
Virial Ratio	2.00441087
Dispersion correction	-0.032142993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41058	15.04252	-0.36807
y	18.53936	-17.59050	0.94886
z	-3.11955	2.90899	-0.21056
μ [Debye]			2.64169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.3174148	Eh
Final Single Point Energy	-1285.34955779
CPCM Dielectric	-0.04141203	Eh
Nuclear Repulsion	2784.17090176	Eh
Dispersion correction	-0.032142993	Eh

Report data

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