Tebufenpyrad_CONF66_water

Title:	Tebufenpyrad_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345476
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_CONF66_water
Cl	-1.825928	-1.846395	0.952705
O	-0.971942	2.240897	-0.889007
N	-0.705963	1.240123	1.117323
N	-3.547361	0.951148	-1.055834
N	-4.453544	-0.003338	-1.203133
C	5.274255	-0.684559	-0.714967
C	4.056489	0.003174	-0.109002
C	4.832651	-1.453635	-1.966635
C	5.923163	-1.670565	0.254906
C	6.324765	0.361781	-1.105865
C	3.537572	-0.336417	1.138613
C	3.398909	1.009847	-0.821849
C	1.756925	1.288297	0.927675
C	2.406514	0.292483	1.645708
C	2.276340	1.643720	-0.315532
C	0.515943	1.941818	1.475534
C	-2.499073	0.549710	-0.302461
C	-4.010653	-1.066656	-0.554222
C	-1.325374	1.415762	-0.052152
C	-2.780719	-0.760308	0.037737
C	-4.780042	-2.338290	-0.474371
C	-3.782139	2.241961	-1.671393
C	-5.519592	-2.487532	0.852902
H	4.093680	-2.218135	-1.719166
H	4.391580	-0.794045	-2.715946
H	5.686452	-1.953585	-2.429213
H	6.262720	-1.181000	1.169755
H	5.248539	-2.480901	0.536715
H	6.796596	-2.125897	-0.214866
H	5.952656	1.066476	-1.850739
H	6.655555	0.936655	-0.238747
H	7.202509	-0.127313	-1.533474
H	4.010204	-1.100532	1.741030
H	3.766347	1.312407	-1.795499
H	2.032315	0.003686	2.621872
H	1.806015	2.428447	-0.895202
H	0.554759	1.964452	2.563125
H	0.443397	2.975535	1.139976
H	-1.033721	0.535435	1.758196
H	-5.492520	-2.371116	-1.300225
H	-4.100831	-3.182476	-0.613415
H	-3.546993	3.047046	-0.982318
H	-3.197192	2.358940	-2.580264
H	-4.836626	2.295294	-1.920532
H	-4.831007	-2.478243	1.698653
H	-6.067635	-3.429302	0.882926
H	-6.237162	-1.678770	0.995954

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	1.711250
O2	C19	1.227228
N3	H39	1.007337
N3	C16	1.453873
N3	C19	1.334987
N4	C22	1.449218
N4	C17	1.351899
N4	N5	1.324352
N5	C18	1.322075
C6	C8	1.534003
C6	C9	1.527725
C6	C10	1.533362
C6	C7	1.524180
C7	C12	1.397839
C7	C11	1.393248
C8	H26	1.092202
C8	H25	1.091361
C8	H24	1.091686
C9	H29	1.091283
C9	H28	1.091411
C9	H27	1.091752
C10	H32	1.092015
C10	H30	1.090824
C10	H31	1.091694
C11	H33	1.081739
C11	C14	1.389947
C12	C15	1.385032
C12	H34	1.083765
C13	C15	1.393442
C13	C14	1.388950
C13	C16	1.505747
C14	H35	1.084585
C15	H36	1.083060
C16	H37	1.088519
C16	H38	1.089235
C17	C19	1.479956
C17	C20	1.382464
C18	C20	1.398929
C18	C21	1.488418
C21	H40	1.091209
C21	H41	1.092388
C21	C23	1.526716
C22	H44	1.084831
C22	H42	1.085486
C22	H43	1.087149
C23	H45	1.090656
C23	H47	1.090627
C23	H46	1.090038

Solvation input


CPCM Dielectric	-0.03057241Eh
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	-1400.17458317	Eh
Nuclear Repulsion	2039.16148676	Eh
Electronic Energy	-3439.33606993	Eh
One Electron Energy	-5963.45608265	Eh
Two Electron Energy	2524.12001272	Eh
Potential Energy	-2795.41436164	Eh
Kinetic Energy	1395.23977847	Eh
Virial Ratio	2.00353689
Dispersion correction	-0.022252686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.67145	-25.34797	0.32348
y	-2.92189	2.58419	-0.33771
z	-5.15168	6.56728	1.41560
μ [Debye]			3.78942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17458317	Eh
Final Single Point Energy	-1400.19683586
CPCM Dielectric	-0.03057241	Eh
Nuclear Repulsion	2039.16148676	Eh
Dispersion correction	-0.022252686	Eh

Report data

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