Pyridaben_CONF111_gas

Title:	Pyridaben_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346161
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_CONF111_gas
Cl	-2.876646	-2.648211	-1.495148
S	0.007144	-2.716827	-0.358691
O	-4.463419	-0.415603	-0.506130
N	-2.862101	0.521876	0.843048
N	-1.638142	0.525054	1.329606
C	4.876467	2.163739	-0.784204
C	-3.755112	1.629932	1.314618
C	3.989801	0.968471	-0.453027
C	6.225599	2.014440	-0.069031
C	5.144784	2.290032	-2.283489
C	4.183835	3.447404	-0.307759
C	-4.185244	2.488554	0.122402
C	-2.987662	2.515032	2.294343
C	-4.964987	1.039877	2.043008
C	3.443250	0.132777	-1.423084
C	3.680613	0.681293	0.875797
C	2.326535	-1.213463	0.238850
C	2.623967	-0.935234	-1.087050
C	2.870111	-0.387085	1.216483
C	-3.336087	-0.428725	-0.060059
C	1.490889	-2.397319	0.638528
C	-1.095834	-1.445527	0.100055
C	-2.355067	-1.442120	-0.407427
C	-0.786772	-0.381905	0.996909
H	6.870850	2.866389	-0.292065
H	6.115648	1.965294	1.014582
H	6.742952	1.109151	-0.389560
H	4.227789	2.441204	-2.855344
H	5.786966	3.151474	-2.471689
H	5.654938	1.412144	-2.683765
H	3.220421	3.581544	-0.801502
H	4.004169	3.439651	0.767830
H	4.800310	4.320613	-0.530504
H	-4.757293	3.342013	0.488541
H	-4.808094	1.945247	-0.581758
H	-3.314985	2.878859	-0.407335
H	-2.116318	2.985086	1.841774
H	-2.656976	1.972380	3.178223
H	-3.663280	3.305871	2.621299
H	-5.555273	1.852979	2.467219
H	-4.646884	0.400049	2.867512
H	-5.609894	0.465569	1.385018
H	3.646633	0.306719	-2.470578
H	4.073843	1.302574	1.670893
H	2.203323	-1.549379	-1.873958
H	2.657888	-0.578139	2.262862
H	2.059615	-3.321683	0.507584
H	1.224017	-2.358184	1.696153
H	0.192692	-0.270708	1.435382

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	1.705824
S2	C21	1.816048
S2	C22	1.744480
O3	C20	1.212448
N4	N5	1.317127
N4	C20	1.394241
N4	C7	1.499211
N5	C24	1.287670
C6	C10	1.528332
C6	C11	1.534449
C6	C9	1.534249
C6	C8	1.524638
C7	C12	1.530890
C7	C14	1.530527
C7	C13	1.527168
C8	C15	1.392161
C8	C16	1.394217
C9	H26	1.090285
C9	H25	1.091746
C9	H27	1.090844
C10	H30	1.091405
C10	H29	1.090825
C10	H28	1.091215
C11	H33	1.091857
C11	H32	1.090519
C11	H31	1.090845
C12	H36	1.091013
C12	H34	1.090729
C12	H35	1.085802
C13	H37	1.088582
C13	H39	1.090315
C13	H38	1.088608
C14	H40	1.090655
C14	H42	1.085673
C14	H41	1.091044
C15	H43	1.081140
C15	C18	1.387368
C16	C19	1.383623
C16	H44	1.082958
C17	C21	1.503184
C17	C19	1.390734
C17	C18	1.387043
C18	H45	1.083208
C19	H46	1.084642
C20	C23	1.452596
C21	H47	1.093181
C21	H48	1.091477
C22	C23	1.357651
C22	C24	1.425187
C24	H49	1.078876

Total SCF energy

	Value	Units
Total Energy	-1782.28985256	Eh
Nuclear Repulsion	2367.69860003	Eh
Electronic Energy	-4149.98845259	Eh
One Electron Energy	-7146.22851228	Eh
Two Electron Energy	2996.24005969	Eh
Potential Energy	-3559.05189427	Eh
Kinetic Energy	1776.76204171	Eh
Virial Ratio	2.00311117
Dispersion correction	-0.024446710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.54099	-26.68881	1.85218
y	38.72058	-38.03238	0.68820
z	10.17806	-9.33551	0.84255
μ [Debye]			5.45988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28985256	Eh
Final Single Point Energy	-1782.31429927
Nuclear Repulsion	2367.69860003	Eh
Dispersion correction	-0.024446710	Eh

Report data

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