Pyridaben_CONF100_gas

Title:	Pyridaben_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346166
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_CONF100_gas
Cl	-1.990856	-2.390923	2.510177
S	0.017624	-2.966411	0.197742
O	-3.627263	-0.029426	2.055471
N	-2.756002	0.559809	0.015882
N	-1.917474	0.336377	-0.975838
C	4.456136	2.187905	-0.652578
C	-3.642673	1.757235	-0.140702
C	3.601146	0.935919	-0.806067
C	4.588237	2.962006	-1.964206
C	3.823685	3.120164	0.389183
C	5.860215	1.778927	-0.188529
C	-3.382836	2.742682	1.001286
C	-5.105205	1.309022	-0.174808
C	-3.321191	2.457086	-1.459924
C	3.071870	0.524715	-2.023291
C	3.323221	0.139960	0.307488
C	2.019602	-1.400250	-1.008308
C	2.296247	-0.623035	-2.122595
C	2.548180	-1.000252	0.214981
C	-2.849454	-0.244476	1.150326
C	1.195006	-2.649511	-1.148889
C	-1.048247	-1.585816	0.136073
C	-1.921675	-1.362839	1.150445
C	-1.105005	-0.660976	-0.946132
H	5.199340	3.851779	-1.807199
H	5.073569	2.372025	-2.743591
H	3.620175	3.295739	-2.341875
H	4.421515	4.026893	0.500270
H	2.816360	3.416571	0.093436
H	3.755037	2.655127	1.372917
H	6.333245	1.110265	-0.909170
H	6.498534	2.657662	-0.076475
H	5.839391	1.264839	0.773087
H	-3.658440	2.341855	1.972107
H	-3.969329	3.646409	0.831299
H	-2.331419	3.033030	1.028003
H	-5.424362	0.852223	0.757373
H	-5.273319	0.601215	-0.987918
H	-5.739638	2.177175	-0.357790
H	-3.982571	3.319886	-1.544095
H	-3.490934	1.819388	-2.325718
H	-2.294465	2.816851	-1.503130
H	3.248581	1.099920	-2.921393
H	3.714040	0.415386	1.279306
H	1.897853	-0.907236	-3.090657
H	2.337937	-1.576964	1.107277
H	0.686506	-2.682941	-2.114122
H	1.832416	-3.537118	-1.114304
H	-0.459945	-0.748310	-1.806149

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	1.706052
S2	C21	1.816609
S2	C22	1.745258
O3	C20	1.212650
N4	N5	1.317786
N4	C20	1.393761
N4	C7	1.498177
N5	C24	1.286741
C6	C11	1.534289
C6	C9	1.528742
C6	C10	1.534395
C6	C8	1.523823
C7	C13	1.530052
C7	C12	1.530607
C7	C14	1.527576
C8	C16	1.396710
C8	C15	1.389552
C9	H25	1.090777
C9	H26	1.091360
C9	H27	1.091401
C10	H28	1.091741
C10	H29	1.090884
C10	H30	1.090277
C11	H33	1.090608
C11	H32	1.091871
C11	H31	1.090958
C12	H36	1.091097
C12	H35	1.090684
C12	H34	1.085870
C13	H37	1.086042
C13	H39	1.090723
C13	H38	1.091055
C14	H41	1.088610
C14	H42	1.088790
C14	H40	1.090382
C15	C18	1.388806
C15	H43	1.081053
C16	H44	1.083065
C16	C19	1.381785
C17	C21	1.503454
C17	C18	1.386446
C17	C19	1.391341
C18	H45	1.084727
C19	H46	1.083047
C20	C23	1.453103
C21	H48	1.093313
C21	H47	1.091496
C22	C23	1.357036
C22	C24	1.424682
C24	H49	1.078591

Total SCF energy

	Value	Units
Total Energy	-1782.28969718	Eh
Nuclear Repulsion	2402.16405373	Eh
Electronic Energy	-4184.45375091	Eh
One Electron Energy	-7215.21669969	Eh
Two Electron Energy	3030.76294878	Eh
Potential Energy	-3559.05976944	Eh
Kinetic Energy	1776.77007226	Eh
Virial Ratio	2.00310655
Dispersion correction	-0.024981000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.94445	-20.60248	1.34197
y	38.64036	-38.13481	0.50555
z	-18.24448	16.78175	-1.46273
μ [Debye]			5.20669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28969718	Eh
Final Single Point Energy	-1782.31467818
Nuclear Repulsion	2402.16405373	Eh
Dispersion correction	-0.024981000	Eh

Report data

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