Tebufenpyrad_CONF149_water

Title:	Tebufenpyrad_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345484
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_CONF149_water
Cl	-3.603352	-0.259291	-2.359438
O	-0.689843	1.775074	0.476507
N	-0.581046	0.582731	-1.433611
N	-2.673056	-0.166571	1.374764
N	-3.814957	-0.831896	1.459362
C	5.401793	-0.237333	1.192667
C	4.162220	0.172948	0.405062
C	6.326069	-1.054269	0.281893
C	4.984984	-1.096198	2.392313
C	6.182973	0.968084	1.712667
C	3.313913	-0.808466	-0.119241
C	3.821646	1.500113	0.163814
C	1.851991	0.854299	-1.081712
C	2.185224	-0.478397	-0.848827
C	2.682680	1.834457	-0.562192
C	0.635429	1.220994	-1.892366
C	-2.353025	0.140672	0.098299
C	-4.284398	-0.959684	0.229575
C	-1.136164	0.901828	-0.260335
C	-3.389461	-0.362614	-0.665176
C	-5.584072	-1.621182	-0.068233
C	-1.904522	0.077737	2.578825
C	-6.708374	-0.618840	-0.313901
H	5.843203	-1.962174	-0.082435
H	6.641489	-0.472537	-0.586283
H	7.224653	-1.355805	0.824515
H	5.864767	-1.405475	2.960602
H	4.330347	-0.542687	3.068057
H	4.459784	-2.002014	2.086601
H	6.545768	1.604131	0.903168
H	5.586591	1.586157	2.386365
H	7.055371	0.626027	2.271785
H	3.537571	-1.856882	0.037589
H	4.436365	2.303588	0.546093
H	1.559343	-1.271342	-1.242010
H	2.444492	2.879573	-0.722922
H	0.501908	2.303654	-1.896337
H	0.770065	0.920929	-2.931368
H	-0.896950	-0.237074	-1.926817
H	-5.471715	-2.266265	-0.942120
H	-5.846555	-2.270709	0.767744
H	-2.428947	-0.401510	3.398959
H	-0.909609	-0.354518	2.497612
H	-1.823117	1.140382	2.787154
H	-7.642364	-1.137823	-0.530137
H	-6.488027	0.032101	-1.160294
H	-6.871287	0.011257	0.560631

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	1.710833
O2	C19	1.226661
N3	H39	1.007535
N3	C16	1.448326
N3	C19	1.336621
N4	C17	1.351363
N4	C22	1.449170
N4	N5	1.324293
N5	C18	1.322528
C6	C10	1.527636
C6	C7	1.524858
C6	C8	1.533356
C6	C9	1.533144
C7	C12	1.391243
C7	C11	1.399175
C8	H25	1.091619
C8	H26	1.092161
C8	H24	1.090956
C9	H27	1.092073
C9	H28	1.091583
C9	H29	1.090778
C10	H30	1.091542
C10	H32	1.091189
C10	H31	1.091584
C11	H33	1.083418
C11	C14	1.383900
C12	H34	1.081475
C12	C15	1.391443
C13	C15	1.385877
C13	C14	1.393326
C13	C16	1.507199
C14	H35	1.084012
C15	H36	1.083898
C16	H38	1.089812
C16	H37	1.090870
C17	C19	1.479435
C17	C20	1.382169
C18	C21	1.488429
C18	C20	1.399280
C21	H41	1.090706
C21	H40	1.091987
C21	C23	1.526138
C22	H44	1.085929
C22	H43	1.087792
C22	H42	1.085043
C23	H45	1.090155
C23	H46	1.090256
C23	H47	1.090123

Solvation input


CPCM Dielectric	-0.03379887Eh
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	-1400.17452119	Eh
Nuclear Repulsion	2029.30712816	Eh
Electronic Energy	-3429.48164935	Eh
One Electron Energy	-5943.63700841	Eh
Two Electron Energy	2514.15535906	Eh
Potential Energy	-2795.42356500	Eh
Kinetic Energy	1395.24904381	Eh
Virial Ratio	2.00353018
Dispersion correction	-0.022277431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.38738	-31.59334	0.79404
y	-4.41867	3.24760	-1.17107
z	15.72085	-16.62818	-0.90733
μ [Debye]			4.27231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17452119	Eh
Final Single Point Energy	-1400.19679862
CPCM Dielectric	-0.03379887	Eh
Nuclear Repulsion	2029.30712816	Eh
Dispersion correction	-0.022277431	Eh

Report data

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