Tebufenpyrad_CONF56_water

Title:	Tebufenpyrad_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345478
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF56_water
Cl	-1.719005	-1.686728	1.105114
O	-1.034346	2.029998	-1.368782
N	-0.709403	1.458777	0.794641
N	-3.662427	0.803329	-1.091415
N	-4.563487	-0.166760	-1.031579
C	5.288542	-0.838113	-0.579396
C	4.040471	-0.042806	-0.210115
C	5.720666	-0.597936	-2.025043
C	5.016101	-2.336795	-0.402606
C	6.439001	-0.421479	0.345865
C	3.467842	-0.192603	1.056776
C	3.436770	0.863324	-1.078112
C	1.749692	1.431989	0.558167
C	2.345842	0.526254	1.433113
C	2.311894	1.589336	-0.701473
C	0.525098	2.203756	0.974885
C	-2.545732	0.508114	-0.391474
C	-4.047338	-1.132786	-0.291126
C	-1.359110	1.395443	-0.369424
C	-2.773851	-0.744891	0.144045
C	-4.782625	-2.390764	0.015426
C	-3.964372	2.000692	-1.848672
C	-5.408612	-2.380167	1.407607
H	4.945998	-0.886764	-2.738330
H	5.978472	0.446233	-2.211417
H	6.606980	-1.194348	-2.247559
H	4.760290	-2.590846	0.627107
H	4.196596	-2.670309	-1.042582
H	5.902847	-2.915956	-0.668914
H	6.670139	0.639974	0.237085
H	6.205609	-0.606802	1.395715
H	7.343701	-0.984515	0.106005
H	3.907402	-0.877530	1.772104
H	3.838673	1.024171	-2.069278
H	1.934426	0.389381	2.426974
H	1.878558	2.293560	-1.401510
H	0.584824	2.457739	2.032005
H	0.457719	3.142924	0.427085
H	-1.034085	0.911452	1.576066
H	-5.559102	-2.537097	-0.736693
H	-4.099620	-3.238459	-0.072583
H	-3.482557	1.983667	-2.824140
H	-5.040624	2.039244	-1.985220
H	-3.651759	2.888073	-1.305326
H	-6.123081	-1.563300	1.511057
H	-4.653375	-2.266441	2.185859
H	-5.939086	-3.313717	1.595982

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	C20	1.709798
O2	C19	1.227537
N3	C16	1.453091
N3	C19	1.334608
N3	H39	1.007774
N4	C17	1.350584
N4	C22	1.448547
N4	N5	1.325354
N5	C18	1.322077
C6	C10	1.534030
C6	C9	1.533469
C6	C8	1.527845
C6	C7	1.525307
C7	C11	1.398340
C7	C12	1.392460
C8	H26	1.091226
C8	H24	1.091930
C8	H25	1.091553
C9	H27	1.091004
C9	H28	1.091966
C9	H29	1.092092
C10	H30	1.091760
C10	H31	1.091330
C10	H32	1.092257
C11	C14	1.384655
C11	H33	1.083528
C12	H34	1.081577
C12	C15	1.390790
C13	C14	1.393299
C13	C15	1.388352
C13	C16	1.506290
C14	H35	1.084323
C15	H36	1.083404
C16	H37	1.088842
C16	H38	1.089340
C17	C19	1.481861
C17	C20	1.381608
C18	C20	1.400573
C18	C21	1.489003
C21	H40	1.090877
C21	H41	1.092167
C21	C23	1.526480
C22	H44	1.086461
C22	H43	1.085564
C22	H42	1.088105
C23	H46	1.090409
C23	H45	1.090156
C23	H47	1.090139

Solvation input


CPCM Dielectric	-0.03223979Eh
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	-1400.17501120	Eh
Nuclear Repulsion	2038.00523943	Eh
Electronic Energy	-3438.18025063	Eh
One Electron Energy	-5961.15651233	Eh
Two Electron Energy	2522.97626171	Eh
Potential Energy	-2795.40093775	Eh
Kinetic Energy	1395.22592656	Eh
Virial Ratio	2.00354716
Dispersion correction	-0.022330534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72334	-25.33343	0.38992
y	-3.89119	3.90552	0.01433
z	-2.91152	4.52159	1.61007
μ [Debye]			4.21092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1750112	Eh
Final Single Point Energy	-1400.19734173
CPCM Dielectric	-0.03223979	Eh
Nuclear Repulsion	2038.00523943	Eh
Dispersion correction	-0.022330534	Eh

Report data

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