Cyphenothrin_RS_CONF56_water

Title:	Cyphenothrin_RS_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413292
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF56_water
O	-0.948714	2.837488	-1.232250
O	-1.516669	-1.090217	0.300974
O	-3.566539	-1.735518	-0.279779
O	3.576782	-0.645844	0.541827
N	-1.025240	-2.730303	-2.619210
C	-2.515140	1.723692	0.312923
C	-2.702419	1.283112	1.722595
C	-3.290106	0.441634	0.596923
C	-1.199458	1.708300	-0.397213
C	-1.101463	1.554867	-1.850542
C	-1.545652	0.815987	2.573723
C	-3.745917	2.021204	2.530204
C	-2.832071	-0.885340	0.167776
C	0.154952	0.999054	-2.461001
C	-2.337471	1.361837	-2.686247
C	-1.009103	-2.374594	-0.025421
C	0.396103	-2.477690	0.513423
C	-1.027922	-2.558416	-1.481603
C	1.319260	-1.472513	0.238421
C	0.746428	-3.575537	1.282548
C	2.598831	-1.569602	0.763319
C	2.039236	-3.667167	1.784382
C	2.963211	-2.669383	1.536434
C	3.263360	0.606543	0.059577
C	3.820201	0.993114	-1.149157
C	2.474531	1.479386	0.797320
C	3.593028	2.279430	-1.621757
C	2.244248	2.757142	0.306813
C	2.801349	3.161478	-0.900246
H	-3.164434	2.529369	-0.014366
H	-4.363243	0.527365	0.476233
H	-0.336086	1.407452	0.192576
H	-0.702331	0.408939	2.022964
H	-1.172020	1.662568	3.152345
H	-1.875865	0.056702	3.284114
H	-3.308383	2.901881	3.003534
H	-4.147718	1.383409	3.319354
H	-4.580145	2.354636	1.912148
H	0.387070	1.513428	-3.396086
H	0.029555	-0.058922	-2.691856
H	1.012555	1.100188	-1.797024
H	-2.543460	0.295770	-2.797398
H	-2.190158	1.771547	-3.687265
H	-3.220420	1.832249	-2.256821
H	-1.626267	-3.165016	0.411462
H	1.036285	-0.629582	-0.378215
H	0.020773	-4.350084	1.493481
H	2.324949	-4.519437	2.385954
H	3.967096	-2.735964	1.935974
H	4.433643	0.298636	-1.709038
H	2.046193	1.169765	1.743019
H	4.030586	2.584867	-2.563161
H	1.628891	3.441155	0.876378
H	2.620309	4.160360	-1.274412

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	C9	1.426613
O1	C10	1.432038
O2	C13	1.337908
O2	C16	1.419078
O3	C13	1.209360
O4	C24	1.378141
O4	C21	1.363369
N5	C18	1.150522
C6	C7	1.488744
C6	H30	1.085272
C6	C9	1.495175
C6	C8	1.524763
C7	C12	1.511919
C7	C8	1.523351
C7	C11	1.510210
C8	H31	1.083300
C8	C13	1.467932
C9	H32	1.088013
C9	C10	1.464688
C10	C15	1.504453
C10	C14	1.503385
C11	H33	1.086376
C11	H35	1.090967
C11	H34	1.091377
C12	H36	1.091361
C12	H38	1.090462
C12	H37	1.091322
C14	H41	1.089301
C14	H39	1.092174
C14	H40	1.090106
C15	H43	1.091605
C15	H44	1.088712
C15	H42	1.091460
C16	C18	1.467859
C16	H45	1.093858
C16	C17	1.508504
C17	C19	1.392202
C17	C20	1.385478
C19	C21	1.386451
C19	H46	1.082057
C20	C22	1.389815
C20	H47	1.082123
C21	C23	1.392838
C22	H48	1.081612
C22	C23	1.382310
C23	H49	1.082520
C24	C25	1.385838
C24	C26	1.388658
C25	C27	1.389089
C25	H50	1.082625
C26	C28	1.387908
C26	H51	1.083368
C27	H52	1.082123
C27	C29	1.387567
C28	C29	1.389547
C28	H53	1.082101
C29	H54	1.081915

Solvation input


CPCM Dielectric	-0.04471044Eh
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	-1285.31727425	Eh
Nuclear Repulsion	2893.47706646	Eh
Electronic Energy	-4178.79434071	Eh
One Electron Energy	-7500.27851377	Eh
Two Electron Energy	3321.48417306	Eh
Potential Energy	-2564.98072769	Eh
Kinetic Energy	1279.66345345	Eh
Virial Ratio	2.00441821
Dispersion correction	-0.036109237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.01170	9.42977	0.41807
y	15.47562	-15.06278	0.41284
z	4.13532	-1.70181	2.43351
μ [Debye]			6.36322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31727425	Eh
Final Single Point Energy	-1285.35338348
CPCM Dielectric	-0.04471044	Eh
Nuclear Repulsion	2893.47706646	Eh
Dispersion correction	-0.036109237	Eh

Report data

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