Tetraniliprole_CONF3_water

Title:	Tetraniliprole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347864
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF3_water
Cl	0.333967	-1.830803	1.731412
F	-3.917236	-2.227899	0.542860
F	-5.882692	-1.461513	0.107512
F	-4.379638	-1.485617	-1.428128
O	2.243639	3.761732	-0.751681
O	-1.238171	0.164001	-1.159480
N	0.955970	1.168250	1.255753
N	2.535957	1.651573	-1.453270
N	-0.145176	1.141906	1.996025
N	-3.221177	1.584852	1.241617
N	3.214796	0.901257	1.592285
N	-3.332551	0.289053	1.292312
N	-3.886002	2.138332	0.267822
N	-0.198930	1.444173	-2.708738
N	-4.486466	1.182778	-0.357692
N	1.685524	-5.015376	-1.078091
C	0.933197	2.182271	0.343145
C	-0.900684	2.121379	1.548545
C	2.328005	0.265018	-1.487983
C	-0.263573	2.825571	0.515730
C	-2.278508	2.323897	2.072942
C	1.967508	2.579539	-0.643978
C	3.467485	-0.554462	-1.435545
C	1.045157	-0.288877	-1.586267
C	2.035925	0.314023	1.558901
C	3.293007	-1.925046	-1.369451
C	0.896985	-1.664204	-1.489524
C	2.014498	-2.475947	-1.367217
C	4.846627	0.029101	-1.451002
C	-0.229796	0.484156	-1.783372
C	1.861258	-1.047705	1.802404
C	2.987676	-1.804134	2.081792
C	-4.128139	0.067747	0.278832
C	4.290285	0.169590	1.847600
C	4.225951	-1.187952	2.106170
C	1.840825	-3.880205	-1.210281
C	-4.580564	-1.290200	-0.125378
C	-1.301836	2.332466	-2.993118
H	-0.643719	3.660780	-0.049567
H	-2.572570	3.369494	2.038876
H	-2.381017	1.963947	3.093950
H	3.320466	2.004702	-1.989661
H	4.158320	-2.570027	-1.292528
H	-0.088852	-2.106792	-1.524622
H	5.587985	-0.731934	-1.217092
H	5.087459	0.430310	-2.438699
H	4.966540	0.844545	-0.739289
H	2.894633	-2.865465	2.267718
H	0.666654	1.626352	-3.192568
H	5.237982	0.691839	1.856617
H	5.121819	-1.753044	2.318866
H	-1.484725	2.367989	-4.065550
H	-1.086383	3.343932	-2.647463
H	-2.205819	1.984929	-2.504243

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.717818
F2	C37	1.328844
F3	C37	1.333838
F4	C37	1.332560
O5	C22	1.218782
O6	C30	1.228235
N7	C17	1.364409
N7	C25	1.409931
N7	N9	1.327109
N8	C22	1.356174
N8	H42	1.013839
N8	C19	1.402492
N9	C18	1.315446
N10	N13	1.302539
N10	C21	1.458051
N10	N12	1.301564
N11	C34	1.325594
N11	C25	1.317458
N12	C33	1.307317
N13	N15	1.290313
N14	H49	1.008224
N14	C38	1.444416
N14	C30	1.333749
N15	C33	1.332987
N16	C36	1.153345
C17	C22	1.483925
C17	C20	1.369627
C18	C21	1.488088
C18	C20	1.403034
C19	C23	1.404533
C19	C24	1.400771
C20	H39	1.077797
C21	H41	1.087442
C21	H40	1.086695
C23	C29	1.497604
C23	C26	1.383225
C24	C30	1.503973
C24	C27	1.386665
C25	C31	1.394312
C26	C28	1.392150
C26	H43	1.081982
C27	H44	1.081199
C27	C28	1.386622
C28	C36	1.423633
C29	H47	1.088974
C29	H46	1.092938
C29	H45	1.087888
C31	C32	1.385301
C32	C35	1.383329
C32	H48	1.081503
C33	C37	1.487311
C34	H50	1.082107
C34	C35	1.383444
C35	H51	1.080346
C38	H53	1.090395
C38	H52	1.088495
C38	H54	1.084881

Solvation input


CPCM Dielectric	-0.08126483Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86133036	Eh
Nuclear Repulsion	4842.03263520	Eh
Electronic Energy	-7147.89396555	Eh
One Electron Energy	-12798.19033482	Eh
Two Electron Energy	5650.29636927	Eh
Potential Energy	-4604.05985474	Eh
Kinetic Energy	2298.19852438	Eh
Virial Ratio	2.00333427
Dispersion correction	-0.043987531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.97521	-33.05916	4.91605
y	18.89550	-17.08235	1.81315
z	-11.10372	10.33504	-0.76868
μ [Debye]			13.46094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86133036	Eh
Final Single Point Energy	-2305.90531789
CPCM Dielectric	-0.08126483	Eh
Nuclear Repulsion	4842.0326352	Eh
Dispersion correction	-0.043987531	Eh

Report data

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