Pyridaben_CONF3_gas

Title:	Pyridaben_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346128
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_CONF3_gas
Cl	0.160727	-1.462271	2.318703
S	-0.301606	-3.544278	-0.167887
O	-1.199598	1.043745	1.865651
N	-2.325625	0.461419	-0.041997
N	-2.601846	-0.413841	-0.993577
C	2.882261	2.197754	-0.030701
C	-2.981769	1.801513	-0.186891
C	2.409827	0.837431	-0.527304
C	2.486047	2.344330	1.445776
C	4.406331	2.297688	-0.171612
C	2.252080	3.350885	-0.811335
C	-1.906191	2.865667	-0.414996
C	-3.824844	2.109120	1.052756
C	-3.909978	1.784026	-1.399656
C	2.880005	-0.325799	0.087067
C	1.488201	0.681396	-1.555614
C	1.458626	-1.717616	-1.271437
C	2.413525	-1.574829	-0.269429
C	1.021756	-0.574482	-1.923164
C	-1.464237	0.215670	1.020356
C	0.825898	-3.042871	-1.545041
C	-1.123161	-1.997287	0.012513
C	-0.878437	-1.126690	1.018747
C	-2.047229	-1.574216	-0.983122
H	2.975588	1.600774	2.075567
H	2.772244	3.328988	1.821184
H	1.410448	2.225911	1.582962
H	4.923495	1.527224	0.401067
H	4.713496	2.196418	-1.213598
H	4.761068	3.264740	0.190445
H	2.619640	4.301880	-0.423398
H	2.502648	3.315425	-1.873157
H	1.164804	3.362929	-0.716477
H	-2.385782	3.825979	-0.607690
H	-1.300431	2.617232	-1.288076
H	-1.250012	2.984886	0.442603
H	-4.372445	3.037347	0.885675
H	-3.227690	2.230161	1.950915
H	-4.560180	1.321721	1.224769
H	-4.379069	2.765896	-1.467894
H	-4.700723	1.041242	-1.308606
H	-3.381609	1.600684	-2.333167
H	3.606079	-0.257251	0.887421
H	1.100504	1.543972	-2.079892
H	2.763882	-2.448939	0.266111
H	0.284448	-0.653137	-2.713645
H	0.271576	-3.037795	-2.483659
H	1.556618	-3.851667	-1.596084
H	-2.322609	-2.242005	-1.788863

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	1.697752
S2	C22	1.760874
S2	C21	1.849115
O3	C20	1.212545
N4	C20	1.389596
N4	N5	1.322075
N4	C7	1.499123
N5	C24	1.286149
C6	C10	1.533829
C6	C9	1.535726
C6	C11	1.528473
C6	C8	1.523249
C7	C12	1.530138
C7	C13	1.530399
C7	C14	1.527310
C8	C15	1.397005
C8	C16	1.389663
C9	H25	1.090487
C9	H26	1.091967
C9	H27	1.090759
C10	H30	1.091839
C10	H29	1.091027
C10	H28	1.090429
C11	H32	1.091562
C11	H33	1.091472
C11	H31	1.090865
C12	H36	1.086398
C12	H34	1.090568
C12	H35	1.091299
C13	H39	1.091011
C13	H38	1.085326
C13	H37	1.090591
C14	H42	1.088224
C14	H40	1.090308
C14	H41	1.088713
C15	H43	1.082797
C15	C18	1.380134
C16	C19	1.389206
C16	H44	1.081302
C17	C19	1.386492
C17	C21	1.493822
C17	C18	1.391489
C18	H45	1.083338
C19	H46	1.083822
C20	C23	1.464614
C21	H48	1.091196
C21	H47	1.090093
C22	C23	1.352899
C22	C24	1.422737
C24	H49	1.082125

Total SCF energy

	Value	Units
Total Energy	-1782.28355443	Eh
Nuclear Repulsion	2588.51866313	Eh
Electronic Energy	-4370.80221756	Eh
One Electron Energy	-7588.40195532	Eh
Two Electron Energy	3217.59973776	Eh
Potential Energy	-3559.07330849	Eh
Kinetic Energy	1776.78975406	Eh
Virial Ratio	2.00309198
Dispersion correction	-0.032294900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54845	-5.57332	-0.02488
y	36.05832	-35.94091	0.11740
z	-12.88969	11.78990	-1.09979
μ [Debye]			2.81203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28355443	Eh
Final Single Point Energy	-1782.31584933
Nuclear Repulsion	2588.51866313	Eh
Dispersion correction	-0.032294900	Eh

Report data

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