Tebufenpyrad_CONF35_water

Title:	Tebufenpyrad_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345481
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_CONF35_water
Cl	-1.488206	-1.434062	1.080292
O	-1.507329	2.225163	-1.545580
N	-0.647409	1.701228	0.487341
N	-3.972598	0.999706	-0.567325
N	-4.814779	0.026203	-0.253883
C	5.272212	-1.117519	-0.393026
C	4.038799	-0.239017	-0.218013
C	5.741821	-1.604077	0.983197
C	6.392645	-0.303570	-1.050695
C	4.993379	-2.339732	-1.266128
C	4.127871	0.948070	0.513207
C	2.792183	-0.564315	-0.746175
C	1.786882	1.436057	0.162912
C	3.027008	1.766391	0.702084
C	1.684956	0.255840	-0.560279
C	0.621545	2.375980	0.346257
C	-2.708344	0.724977	-0.182398
C	-4.110385	-0.923495	0.337981
C	-1.566251	1.619270	-0.480781
C	-2.771558	-0.521140	0.410514
C	-4.714250	-2.202692	0.801478
C	-4.473111	2.192187	-1.219721
C	-4.390704	-3.373409	-0.123073
H	4.968495	-2.192874	1.480125
H	6.626530	-2.236225	0.881287
H	6.005302	-0.775549	1.642397
H	6.684749	0.558221	-0.448982
H	7.281705	-0.923398	-1.184592
H	6.092244	0.063069	-2.034037
H	4.235023	-2.993331	-0.831520
H	4.664554	-2.062251	-2.269303
H	5.905441	-2.928991	-1.373909
H	5.071790	1.242927	0.955556
H	2.659342	-1.472682	-1.318085
H	3.133802	2.676138	1.281841
H	0.737955	-0.045827	-0.991131
H	0.786515	2.991574	1.231048
H	0.556116	3.063948	-0.496059
H	-0.780718	1.166241	1.332290
H	-4.361353	-2.425099	1.810892
H	-5.795307	-2.075254	0.869753
H	-5.552999	2.194522	-1.113247
H	-4.074672	3.085077	-0.745824
H	-4.221280	2.199402	-2.277488
H	-3.316919	-3.550299	-0.187483
H	-4.761183	-3.191995	-1.132181
H	-4.854277	-4.289385	0.243307

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	1.711438
O2	C19	1.226530
N3	C16	1.444105
N3	C19	1.337254
N3	H39	1.008921
N4	C17	1.349809
N4	C22	1.448497
N4	N5	1.324848
N5	C18	1.322271
C6	C8	1.533382
C6	C10	1.527697
C6	C7	1.524370
C6	C9	1.533105
C7	C12	1.392417
C7	C11	1.397066
C8	H26	1.091066
C8	H25	1.092111
C8	H24	1.091628
C9	H29	1.091616
C9	H27	1.090902
C9	H28	1.092036
C10	H30	1.091412
C10	H32	1.091192
C10	H31	1.091550
C11	H33	1.083327
C11	C14	1.384638
C12	C15	1.390382
C12	H34	1.081600
C13	C14	1.392027
C13	C15	1.387914
C13	C16	1.508337
C14	H35	1.084049
C15	H36	1.083258
C16	H38	1.089531
C16	H37	1.090425
C17	C19	1.480935
C17	C20	1.381430
C18	C20	1.399860
C18	C21	1.488566
C21	H40	1.092208
C21	H41	1.090682
C21	C23	1.526452
C22	H44	1.087355
C22	H42	1.085127
C22	H43	1.086547
C23	H46	1.090167
C23	H45	1.090162
C23	H47	1.090021

Solvation input


CPCM Dielectric	-0.03102732Eh
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	-1400.17443523	Eh
Nuclear Repulsion	2040.80966529	Eh
Electronic Energy	-3440.98410051	Eh
One Electron Energy	-5966.29199656	Eh
Two Electron Energy	2525.30789605	Eh
Potential Energy	-2795.41819137	Eh
Kinetic Energy	1395.24375615	Eh
Virial Ratio	2.00353392
Dispersion correction	-0.022643010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39454	-26.64856	0.74598
y	-8.48038	8.54178	0.06141
z	-4.61410	6.10118	1.48709
μ [Debye]			4.23168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17443523	Eh
Final Single Point Energy	-1400.19707823
CPCM Dielectric	-0.03102732	Eh
Nuclear Repulsion	2040.80966529	Eh
Dispersion correction	-0.022643010	Eh

Report data

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