Pyridaben_CONF34_gas

Title:	Pyridaben_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346127
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_CONF34_gas
Cl	-1.289928	-2.555482	2.146553
S	-0.296136	-3.319440	-0.888035
O	-2.384999	0.118411	2.267676
N	-2.195946	0.642038	0.044322
N	-1.827499	0.324490	-1.184152
C	3.173039	2.392338	-0.731276
C	-2.774576	2.015020	0.212915
C	2.733542	0.941129	-0.571584
C	1.994803	3.317301	-0.395846
C	4.339080	2.677360	0.224478
C	3.632655	2.705720	-2.154933
C	-1.888146	2.832874	1.155095
C	-4.206807	1.909052	0.741653
C	-2.810610	2.717780	-1.142481
C	2.782070	0.014952	-1.610872
C	2.252325	0.491551	0.657249
C	1.867642	-1.726381	-0.211075
C	2.354742	-1.292110	-1.436549
C	1.826253	-0.813587	0.836812
C	-2.054972	-0.195029	1.144336
C	1.323694	-3.107273	-0.039120
C	-1.072885	-1.810009	-0.428825
C	-1.470297	-1.496208	0.825181
C	-1.294746	-0.820931	-1.427099
H	2.283974	4.363592	-0.512750
H	1.146343	3.127959	-1.055971
H	1.650247	3.188677	0.630786
H	5.191866	2.033239	0.005800
H	4.668309	3.714091	0.129560
H	4.063409	2.515523	1.266974
H	3.928466	3.753469	-2.224749
H	4.496199	2.107332	-2.450179
H	2.839802	2.543573	-2.887183
H	-1.891274	2.450638	2.171527
H	-2.251042	3.861071	1.180984
H	-0.859516	2.856021	0.791549
H	-4.255184	1.478579	1.737074
H	-4.823556	1.310174	0.070205
H	-4.643238	2.907429	0.786587
H	-3.426991	2.193606	-1.870401
H	-1.819099	2.849743	-1.572327
H	-3.243129	3.706526	-0.987109
H	3.151515	0.305340	-2.584552
H	2.197735	1.169145	1.500424
H	2.385848	-1.978396	-2.274894
H	1.448148	-1.121908	1.804367
H	1.960032	-3.858519	-0.509580
H	1.217380	-3.371307	1.011747
H	-0.999420	-1.007383	-2.450238

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	1.703120
S2	C22	1.758577
S2	C21	1.841065
O3	C20	1.212046
N4	N5	1.321264
N4	C20	1.389455
N4	C7	1.499439
N5	C24	1.286405
C6	C11	1.528481
C6	C9	1.535028
C6	C10	1.534391
C6	C8	1.524686
C7	C13	1.530385
C7	C12	1.530473
C7	C14	1.527177
C8	C15	1.392939
C8	C16	1.394174
C9	H25	1.091793
C9	H27	1.090521
C9	H26	1.091558
C10	H28	1.090851
C10	H30	1.090405
C10	H29	1.091885
C11	H31	1.090943
C11	H32	1.091305
C11	H33	1.091374
C12	H34	1.085932
C12	H36	1.091229
C12	H35	1.090666
C13	H39	1.090526
C13	H38	1.090815
C13	H37	1.085592
C14	H41	1.088704
C14	H42	1.090336
C14	H40	1.088371
C15	H43	1.081142
C15	C18	1.386149
C16	C19	1.384617
C16	H44	1.083078
C17	C19	1.390314
C17	C21	1.494092
C17	C18	1.388396
C18	H45	1.083872
C19	H46	1.083600
C20	C23	1.461770
C21	H48	1.088732
C21	H47	1.091160
C22	C24	1.422691
C22	C23	1.352382
C24	H49	1.081108

Total SCF energy

	Value	Units
Total Energy	-1782.28724062	Eh
Nuclear Repulsion	2528.31800952	Eh
Electronic Energy	-4310.60525014	Eh
One Electron Energy	-7467.64403733	Eh
Two Electron Energy	3157.03878719	Eh
Potential Energy	-3559.06919413	Eh
Kinetic Energy	1776.78195351	Eh
Virial Ratio	2.00309846
Dispersion correction	-0.029688781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60838	-14.81823	0.79015
y	42.75697	-42.15695	0.60002
z	-11.05110	10.14783	-0.90326
μ [Debye]			3.41041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28724062	Eh
Final Single Point Energy	-1782.3169294
Nuclear Repulsion	2528.31800952	Eh
Dispersion correction	-0.029688781	Eh

Report data

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