Pyridaben_CONF128_gas

Title:	Pyridaben_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF128_gas
Cl	-1.379419	-2.474067	2.311864
S	-0.217974	-3.460494	-0.589611
O	-2.429049	0.215604	2.185322
N	-2.070544	0.594564	-0.047886
N	-1.649145	0.181653	-1.230428
C	2.986203	2.330705	-0.922151
C	-2.564554	2.008500	0.005591
C	2.614798	0.900081	-0.551368
C	4.479436	2.400735	-1.266913
C	2.156055	2.761815	-2.139048
C	2.713315	3.313566	0.216196
C	-4.027913	2.032180	0.453322
C	-2.477181	2.628252	-1.387600
C	-1.675750	2.820973	0.949943
C	2.091069	0.549907	0.686716
C	2.784096	-0.126425	-1.485114
C	1.876668	-1.765455	0.031528
C	1.729328	-0.760218	0.974727
C	2.418870	-1.428563	-1.206082
C	-2.039303	-0.178033	1.107049
C	1.364638	-3.141727	0.301809
C	-1.017906	-1.921396	-0.295389
C	-1.476472	-1.512709	0.909278
C	-1.153251	-0.997350	-1.368781
H	4.738971	1.754894	-2.106133
H	4.761554	3.419666	-1.539339
H	5.092936	2.099229	-0.416837
H	2.386053	3.792662	-2.415610
H	2.351917	2.138214	-3.011683
H	1.087353	2.700073	-1.926064
H	2.991189	4.322580	-0.091423
H	1.657653	3.340401	0.492501
H	3.291862	3.077824	1.110933
H	-4.400414	3.055277	0.393307
H	-4.161025	1.686914	1.473972
H	-4.643607	1.419311	-0.206278
H	-3.090459	2.104338	-2.118522
H	-1.457478	2.664016	-1.767686
H	-2.843823	3.652496	-1.314686
H	-1.975101	3.868619	0.908621
H	-0.631543	2.763755	0.636842
H	-1.748701	2.491913	1.982234
H	1.941688	1.298218	1.452605
H	3.200591	0.094734	-2.460231
H	1.310731	-0.992100	1.947040
H	2.537032	-2.192382	-1.965864
H	2.036091	-3.913541	-0.077597
H	1.218819	-3.317410	1.366356
H	-0.810324	-1.261750	-2.359263

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	C23	1.703196
S2	C22	1.759341
S2	C21	1.844154
O3	C20	1.212240
N4	C7	1.498706
N4	C20	1.389877
N4	N5	1.321544
N5	C24	1.286507
C6	C11	1.528502
C6	C9	1.534115
C6	C10	1.534875
C6	C8	1.523846
C7	C13	1.527320
C7	C12	1.530504
C7	C14	1.530322
C8	C16	1.397948
C8	C15	1.389160
C9	H25	1.090302
C9	H26	1.091800
C9	H27	1.090833
C10	H28	1.091802
C10	H29	1.090290
C10	H30	1.091466
C11	H31	1.090850
C11	H32	1.091552
C11	H33	1.091259
C12	H34	1.090452
C12	H35	1.085658
C12	H36	1.090761
C13	H38	1.088824
C13	H39	1.090330
C13	H37	1.088505
C14	H42	1.085922
C14	H41	1.091638
C14	H40	1.090358
C15	C18	1.389329
C15	H43	1.081143
C16	H44	1.083159
C16	C19	1.380874
C17	C18	1.386303
C17	C21	1.493101
C17	C19	1.392536
C18	H45	1.083691
C19	H46	1.083813
C20	C23	1.461934
C21	H48	1.088755
C21	H47	1.091098
C22	C24	1.422796
C22	C23	1.352232
C24	H49	1.081000

Total SCF energy

	Value	Units
Total Energy	-1782.28636467	Eh
Nuclear Repulsion	2550.82489233	Eh
Electronic Energy	-4333.11125700	Eh
One Electron Energy	-7512.60009230	Eh
Two Electron Energy	3179.48883530	Eh
Potential Energy	-3559.07179220	Eh
Kinetic Energy	1776.78542753	Eh
Virial Ratio	2.00309601
Dispersion correction	-0.030907594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87065	-15.03409	0.83656
y	42.52520	-41.97564	0.54956
z	-14.82260	13.88705	-0.93554
μ [Debye]			3.48245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28636467	Eh
Final Single Point Energy	-1782.31727226
Nuclear Repulsion	2550.82489233	Eh
Dispersion correction	-0.030907594	Eh

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