Tebufenpyrad_CONF72_gas

Title:	Tebufenpyrad_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345517
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_CONF72_gas
Cl	-1.767459	-1.882154	-0.700805
O	-1.191325	2.637992	0.161977
N	-0.693213	1.081573	-1.402643
N	-3.554159	1.173774	0.818031
N	-4.404324	0.228960	1.178547
C	5.168076	-0.759228	0.721543
C	3.970105	-0.082225	0.065759
C	5.393309	-0.277597	2.154675
C	6.431867	-0.451519	-0.092179
C	4.936798	-2.275777	0.757797
C	3.189362	0.870997	0.713951
C	3.616687	-0.411505	-1.242179
C	1.751870	1.119720	-1.208070
C	2.100963	1.463536	0.091141
C	2.530514	0.176625	-1.867330
C	0.529817	1.710025	-1.861265
C	-2.507956	0.688624	0.108591
C	-3.932349	-0.915016	0.719186
C	-1.404146	1.559584	-0.361406
C	-2.738179	-0.673852	0.031439
C	-4.642572	-2.209494	0.917342
C	-3.834087	2.537756	1.214647
C	-5.361288	-2.683598	-0.344829
H	5.594898	0.794013	2.200668
H	4.537936	-0.490438	2.798121
H	6.256747	-0.787420	2.584593
H	7.305171	-0.923353	0.362888
H	6.359675	-0.817987	-1.116708
H	6.616584	0.622515	-0.138890
H	4.822423	-2.697337	-0.241366
H	5.781886	-2.780945	1.230141
H	4.038018	-2.523265	1.324558
H	3.420643	1.169505	1.727043
H	4.196784	-1.142297	-1.792523
H	1.513388	2.198891	0.626998
H	2.287702	-0.104472	-2.886146
H	0.456745	2.777869	-1.662237
H	0.584531	1.588795	-2.944732
H	-0.866790	0.142756	-1.720796
H	-3.927747	-2.970156	1.240201
H	-5.359169	-2.086083	1.729963
H	-3.127693	2.880987	1.965689
H	-3.787820	3.210587	0.362584
H	-4.839084	2.538297	1.625035
H	-5.878500	-3.626106	-0.166032
H	-4.661820	-2.840692	-1.165679
H	-6.099783	-1.951277	-0.669853

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	1.714197
O2	C19	1.217451
N3	C16	1.449513
N3	C19	1.348367
N3	H39	1.006344
N4	N5	1.321146
N4	C22	1.447795
N4	C17	1.353963
N5	C18	1.320020
C6	C10	1.534511
C6	C9	1.534274
C6	C8	1.528583
C6	C7	1.524310
C7	C12	1.394285
C7	C11	1.392244
C8	H24	1.091376
C8	H26	1.090997
C8	H25	1.091324
C9	H28	1.090491
C9	H27	1.091958
C9	H29	1.090803
C10	H31	1.092006
C10	H32	1.090997
C10	H30	1.090468
C11	C14	1.386942
C11	H33	1.081181
C12	C15	1.384371
C12	H34	1.083258
C13	C14	1.388533
C13	C15	1.389366
C13	C16	1.506166
C14	H35	1.083113
C15	H36	1.084417
C16	H38	1.091600
C16	H37	1.088688
C17	C19	1.482520
C17	C20	1.383942
C18	C20	1.398999
C18	C21	1.489750
C21	H41	1.090456
C21	H40	1.092620
C21	C23	1.527875
C22	H43	1.086671
C22	H44	1.085559
C22	H42	1.086676
C23	H45	1.089861
C23	H46	1.089830
C23	H47	1.089637

Total SCF energy

	Value	Units
Total Energy	-1400.16246619	Eh
Nuclear Repulsion	2044.17298416	Eh
Electronic Energy	-3444.33545035	Eh
One Electron Energy	-5972.67299001	Eh
Two Electron Energy	2528.33753966	Eh
Potential Energy	-2795.45370493	Eh
Kinetic Energy	1395.29123874	Eh
Virial Ratio	2.00349119
Dispersion correction	-0.022201416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.65005	-25.28236	0.36769
y	-4.43987	3.97987	-0.45999
z	6.04544	-6.52447	-0.47902
μ [Debye]			1.92952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16246619	Eh
Final Single Point Energy	-1400.18466761
Nuclear Repulsion	2044.17298416	Eh
Dispersion correction	-0.022201416	Eh

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