Pyridaben_CONF110_water

Title:	Pyridaben_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345995
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_CONF110_water
Cl	-1.607023	-2.250364	2.778608
S	0.005280	-3.138975	0.245294
O	-3.145847	0.178291	2.363407
N	-2.524393	0.567272	0.188555
N	-1.887426	0.186670	-0.905286
C	3.954947	2.268952	-1.019972
C	-3.312581	1.845512	0.071730
C	3.265551	0.909448	-1.021625
C	4.513993	2.633926	0.353670
C	5.112425	2.254854	-2.024602
C	2.941367	3.344867	-1.429810
C	-4.801232	1.551492	0.253285
C	-3.112128	2.442203	-1.318180
C	-2.806099	2.863467	1.093720
C	3.153308	0.112299	0.115673
C	2.695589	0.422148	-2.198963
C	1.899103	-1.567529	-1.083960
C	2.482548	-1.103581	0.087689
C	2.024976	-0.788948	-2.230759
C	-2.516493	-0.155146	1.366542
C	1.144903	-2.864986	-1.147998
C	-0.990398	-1.711114	0.225853
C	-1.685766	-1.338955	1.331950
C	-1.166878	-0.881396	-0.916657
H	5.266672	1.920875	0.694477
H	4.991551	3.613740	0.305780
H	3.732809	2.689507	1.113781
H	5.617914	3.222639	-2.032138
H	5.852100	1.495274	-1.765756
H	4.770538	2.056266	-3.041212
H	2.537356	3.167646	-2.427215
H	2.102921	3.385741	-0.732079
H	3.415712	4.328335	-1.438897
H	-5.052248	1.200310	1.249845
H	-5.143399	0.812586	-0.472294
H	-5.362921	2.469202	0.077529
H	-2.072561	2.695157	-1.520584
H	-3.689164	3.365965	-1.357552
H	-3.474758	1.793886	-2.113539
H	-2.987964	2.571402	2.123644
H	-3.322929	3.808532	0.925387
H	-1.738349	3.046215	0.965926
H	3.582435	0.433707	1.054760
H	2.758619	0.998945	-3.113418
H	2.402810	-1.680482	1.001170
H	1.578753	-1.127704	-3.158563
H	0.615957	-2.968699	-2.095357
H	1.819800	-3.721350	-1.073157
H	-0.714344	-1.120542	-1.867017

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	1.711633
S2	C21	1.820734
S2	C22	1.740845
O3	C20	1.225156
N4	N5	1.321769
N4	C20	1.381884
N4	C7	1.506249
N5	C24	1.288442
C6	C11	1.533918
C6	C9	1.527295
C6	C10	1.532722
C6	C8	1.524310
C7	C13	1.525802
C7	C12	1.528232
C7	C14	1.528797
C8	C15	1.393374
C8	C16	1.395866
C9	H25	1.091383
C9	H26	1.091050
C9	H27	1.091378
C10	H30	1.090789
C10	H28	1.091872
C10	H29	1.091367
C11	H32	1.091554
C11	H33	1.091923
C11	H31	1.090619
C12	H34	1.086034
C12	H36	1.090218
C12	H35	1.090654
C13	H37	1.088877
C13	H38	1.089888
C13	H39	1.088307
C14	H40	1.085873
C14	H42	1.090788
C14	H41	1.090228
C15	H43	1.081359
C15	C18	1.388908
C16	H44	1.083003
C16	C19	1.384733
C17	C21	1.502103
C17	C19	1.391826
C17	C18	1.388675
C18	H45	1.083338
C19	H46	1.083832
C20	C23	1.446619
C21	H48	1.092907
C21	H47	1.089968
C22	C23	1.358488
C22	C24	1.422992
C24	H49	1.079427

Solvation input


CPCM Dielectric	-0.03143950Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29979976	Eh
Nuclear Repulsion	2434.30155267	Eh
Electronic Energy	-4216.60135243	Eh
One Electron Energy	-7279.96282756	Eh
Two Electron Energy	3063.36147514	Eh
Potential Energy	-3559.03135078	Eh
Kinetic Energy	1776.73155102	Eh
Virial Ratio	2.00313398
Dispersion correction	-0.025674533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34663	-16.80548	1.54115
y	39.51742	-39.08499	0.43244
z	-21.32416	18.57353	-2.75064
μ [Debye]			8.08921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29979976	Eh
Final Single Point Energy	-1782.32547429
CPCM Dielectric	-0.0314395	Eh
Nuclear Repulsion	2434.30155267	Eh
Dispersion correction	-0.025674533	Eh

Report data

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