Pyridaben_CONF109_gas

Title:	Pyridaben_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346162
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_CONF109_gas
Cl	-2.513830	-2.344388	-2.028983
S	-0.064156	-3.049360	-0.231280
O	-3.920626	0.054003	-1.168839
N	-2.571037	0.578731	0.610244
N	-1.554243	0.289563	1.397909
C	4.301694	2.224358	-0.310924
C	-3.322033	1.830645	0.947988
C	3.588724	0.910561	-0.012731
C	3.280496	3.224137	-0.871354
C	4.937492	2.834531	0.938080
C	5.409351	1.989683	-1.345296
C	-2.668848	2.501875	2.154152
C	-4.767757	1.484936	1.309923
C	-3.257023	2.799942	-0.234566
C	2.994564	0.188514	-1.049919
C	3.464270	0.389985	1.269702
C	2.171288	-1.489151	0.469607
C	2.300016	-0.984272	-0.820081
C	2.766711	-0.786849	1.506430
C	-2.962783	-0.206121	-0.472296
C	1.429199	-2.763609	0.763219
C	-1.041282	-1.640626	0.094535
C	-2.106948	-1.359586	-0.696884
C	-0.823182	-0.747111	1.182989
H	3.759105	4.181028	-1.089227
H	2.825508	2.866861	-1.795729
H	2.475971	3.404989	-0.157253
H	4.195690	3.072201	1.702330
H	5.684331	2.173979	1.381917
H	5.441230	3.766675	0.678741
H	6.148787	1.277423	-0.976908
H	5.019119	1.603914	-2.287314
H	5.926361	2.925318	-1.567045
H	-2.693095	1.878257	3.045861
H	-3.229744	3.412307	2.367341
H	-1.633823	2.782830	1.966676
H	-5.321722	1.072898	0.471870
H	-5.278855	2.390569	1.638573
H	-4.798641	0.771785	2.135087
H	-3.725796	3.742061	0.052089
H	-3.771999	2.423965	-1.113325
H	-2.221017	3.015310	-0.500412
H	3.061444	0.551971	-2.067906
H	3.901871	0.902325	2.115009
H	1.836224	-1.501629	-1.650767
H	2.682316	-1.153573	2.523583
H	2.042849	-3.634518	0.517150
H	1.199339	-2.848245	1.826870
H	-0.019477	-0.892504	1.887892

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	1.705836
S2	C21	1.816808
S2	C22	1.745125
O3	C20	1.212559
N4	N5	1.318296
N4	C20	1.393324
N4	C7	1.498451
N5	C24	1.286598
C6	C10	1.528581
C6	C11	1.533591
C6	C9	1.535085
C6	C8	1.524240
C7	C13	1.529912
C7	C14	1.530424
C7	C12	1.527099
C8	C15	1.396473
C8	C16	1.389648
C9	H25	1.091868
C9	H26	1.090472
C9	H27	1.090829
C10	H30	1.090826
C10	H29	1.091370
C10	H28	1.091254
C11	H32	1.090182
C11	H33	1.091735
C11	H31	1.090775
C12	H34	1.088408
C12	H36	1.088742
C12	H35	1.090385
C13	H37	1.085811
C13	H38	1.090598
C13	H39	1.091070
C14	H42	1.091039
C14	H40	1.090645
C14	H41	1.085715
C15	H43	1.082992
C15	C18	1.382262
C16	C19	1.388368
C16	H44	1.080986
C17	C21	1.503711
C17	C19	1.386636
C17	C18	1.390960
C18	H45	1.082959
C19	H46	1.084532
C20	C23	1.453745
C21	H47	1.093434
C21	H48	1.091491
C22	C23	1.356824
C22	C24	1.425015
C24	H49	1.078874

Total SCF energy

	Value	Units
Total Energy	-1782.28941146	Eh
Nuclear Repulsion	2417.47079080	Eh
Electronic Energy	-4199.76020226	Eh
One Electron Energy	-7245.83133283	Eh
Two Electron Energy	3046.07113057	Eh
Potential Energy	-3559.06414990	Eh
Kinetic Energy	1776.77473844	Eh
Virial Ratio	2.00310375
Dispersion correction	-0.025314259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.31737	-23.67814	1.63923
y	39.33390	-38.85486	0.47904
z	13.19095	-12.08550	1.10545
μ [Debye]			5.17090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28941146	Eh
Final Single Point Energy	-1782.31472572
Nuclear Repulsion	2417.4707908	Eh
Dispersion correction	-0.025314259	Eh

Report data

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