tolfenpyrad_CONF371_water

Title:	tolfenpyrad_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220437
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF371_water
Cl	1.368340	-1.189371	-0.896375
O	-3.705059	1.014056	1.240474
O	2.971524	2.461805	1.030648
N	4.735503	0.199316	0.339939
N	2.041104	2.072217	-1.000586
N	5.065517	-1.081722	0.253230
C	3.462429	0.424434	-0.043041
C	3.996742	-1.729783	-0.179338
C	2.957307	-0.813973	-0.383843
C	1.054564	3.140341	-0.957703
C	3.966717	-3.207675	-0.353934
C	-0.247817	2.643464	-0.391461
C	2.804270	1.746890	0.048074
C	5.713253	1.168734	0.789534
C	-0.504680	2.694001	0.975190
C	-1.189416	2.042425	-1.220982
C	3.277557	-3.915147	0.809818
C	-2.572605	1.521518	0.662169
C	-1.655105	2.131892	1.505891
C	-2.352297	1.488499	-0.709494
C	-4.294425	-0.109501	0.709532
C	-5.602920	-2.389487	-0.243272
C	-5.673192	-0.108353	0.574308
C	-3.557399	-1.237023	0.372314
C	-6.315707	-1.245993	0.107043
C	-4.216490	-2.360203	-0.103948
C	-6.306359	-3.623039	-0.725043
H	0.918391	3.501586	-1.975896
H	1.450549	3.969518	-0.374720
H	3.454581	-3.452959	-1.286777
H	4.989799	-3.572460	-0.454104
H	1.934829	1.399410	-1.745826
H	5.752834	2.016825	0.110456
H	6.682500	0.680967	0.796249
H	5.487077	1.519126	1.793696
H	0.205682	3.166284	1.642028
H	-1.016449	2.005899	-2.290073
H	2.243597	-3.587889	0.922735
H	3.267162	-4.993557	0.650737
H	3.794550	-3.720625	1.749653
H	-1.841233	2.166923	2.571786
H	-3.072689	1.037638	-1.379898
H	-2.479403	-1.248340	0.476369
H	-7.394310	-1.234875	0.006530
H	-3.634086	-3.234577	-0.368742
H	-7.231520	-3.379023	-1.246616
H	-6.569736	-4.276897	0.109026
H	-5.680299	-4.202673	-1.402809
H	-6.242918	0.774488	0.835584

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	C9	1.711265
O2	C21	1.375366
O2	C18	1.369090
O3	C13	1.226592
N4	C14	1.448414
N4	C7	1.348358
N4	N6	1.325702
N5	C10	1.454644
N5	C13	1.337142
N5	H32	1.009627
N6	C8	1.322641
C7	C13	1.479988
C7	C9	1.380198
C8	C11	1.488472
C8	C9	1.400341
C10	C12	1.504564
C10	H28	1.088925
C10	H29	1.088213
C11	C17	1.526361
C11	H30	1.092082
C11	H31	1.090779
C12	C15	1.391498
C12	C16	1.391388
C14	H35	1.087323
C14	H33	1.087185
C14	H34	1.085081
C15	C19	1.386033
C15	H36	1.082746
C16	C20	1.385910
C16	H37	1.083608
C17	H38	1.090377
C17	H40	1.090142
C17	H39	1.090130
C18	C20	1.389635
C18	C19	1.387887
C19	H41	1.082591
C20	H42	1.082443
C21	C24	1.388607
C21	C23	1.385383
C22	C27	1.499527
C22	C26	1.393721
C22	C25	1.392252
C23	C25	1.387583
C23	H49	1.082710
C24	C26	1.386636
C24	H43	1.083066
C25	H44	1.083333
C26	H45	1.083439
C27	H47	1.092048
C27	H46	1.089727
C27	H48	1.089630

Solvation input


CPCM Dielectric	-0.03720978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.51179429	Eh
Nuclear Repulsion	2505.69923120	Eh
Electronic Energy	-4094.21102549	Eh
One Electron Energy	-7149.79981971	Eh
Two Electron Energy	3055.58879422	Eh
Potential Energy	-3171.43514389	Eh
Kinetic Energy	1582.92334960	Eh
Virial Ratio	2.00353046
Dispersion correction	-0.023832824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97016	5.58998	-0.38019
y	-11.82464	11.37298	-0.45166
z	-0.22286	-1.87238	-2.09523
μ [Debye]			5.53304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.51179429	Eh
CPCM Dielectric	-0.03720978	Eh
Nuclear Repulsion	2505.6992312	Eh
Dispersion correction	-0.023832824	Eh

Report data

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