Pyridaben_CONF108_water

Title:	Pyridaben_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345998
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_CONF108_water
Cl	-2.594088	-2.206730	-1.991938
S	-0.104371	-3.115798	-0.317391
O	-3.838115	0.204194	-0.974343
N	-2.445458	0.538122	0.820406
N	-1.439028	0.138098	1.577199
C	4.119513	2.261179	-0.516176
C	-3.127977	1.805403	1.259966
C	3.451828	0.910220	-0.287294
C	3.392836	3.325239	0.316455
C	5.586034	2.187991	-0.075377
C	4.075926	2.689724	-1.981807
C	-3.035392	2.854784	0.151666
C	-2.420367	2.362926	2.491451
C	-4.578576	1.505701	1.637270
C	2.878036	0.161226	-1.312493
C	3.378299	0.382454	1.003134
C	2.156775	-1.553212	0.228862
C	2.241934	-1.048229	-1.061874
C	2.740621	-0.820062	1.258132
C	-2.883423	-0.151870	-0.294416
C	1.477379	-2.855486	0.544316
C	-1.031356	-1.711882	0.130791
C	-2.104596	-1.328425	-0.607948
C	-0.760258	-0.915547	1.278176
H	3.852228	4.304151	0.165265
H	2.342352	3.402365	0.029952
H	3.431533	3.107190	1.384487
H	6.074601	3.153411	-0.223242
H	5.684824	1.930668	0.980106
H	6.137508	1.444638	-0.653696
H	3.053288	2.789606	-2.349952
H	4.557539	3.662462	-2.093362
H	4.602621	1.989685	-2.632785
H	-3.593284	2.590370	-0.742218
H	-1.996784	3.037206	-0.128175
H	-3.444211	3.793403	0.527203
H	-1.379404	2.618942	2.297405
H	-2.457716	1.687053	3.344078
H	-2.939058	3.279509	2.772997
H	-5.186074	1.188559	0.793952
H	-5.030013	2.410350	2.045031
H	-4.627716	0.735836	2.408779
H	2.910224	0.515172	-2.333867
H	3.812316	0.921363	1.836476
H	1.797771	-1.589394	-1.888732
H	2.686997	-1.189659	2.275568
H	2.074900	-3.704557	0.202926
H	1.348010	-2.982569	1.618988
H	0.024285	-1.170555	1.974525

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	1.710687
S2	C21	1.819954
S2	C22	1.741019
O3	C20	1.224957
N4	N5	1.321233
N4	C20	1.382292
N4	C7	1.505007
N5	C24	1.288531
C6	C11	1.527621
C6	C10	1.533083
C6	C9	1.534131
C6	C8	1.524231
C7	C14	1.528534
C7	C12	1.529085
C7	C13	1.525811
C8	C15	1.393292
C8	C16	1.396119
C9	H27	1.090750
C9	H26	1.091581
C9	H25	1.091865
C10	H29	1.090880
C10	H28	1.092061
C10	H30	1.091398
C11	H31	1.091465
C11	H32	1.091153
C11	H33	1.091437
C12	H35	1.091007
C12	H36	1.090489
C12	H34	1.086364
C13	H38	1.088656
C13	H37	1.089404
C13	H39	1.090153
C14	H40	1.086655
C14	H41	1.090162
C14	H42	1.091024
C15	H43	1.081443
C15	C18	1.389323
C16	C19	1.384811
C16	H44	1.083168
C17	C21	1.502334
C17	C19	1.392042
C17	C18	1.388618
C18	H45	1.083436
C19	H46	1.083814
C20	C23	1.445391
C21	H47	1.092932
C21	H48	1.089865
C22	C23	1.358167
C22	C24	1.422721
C24	H49	1.079555

Solvation input


CPCM Dielectric	-0.03143691Eh
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	-1782.30009231	Eh
Nuclear Repulsion	2428.42419285	Eh
Electronic Energy	-4210.72428516	Eh
One Electron Energy	-7268.20088396	Eh
Two Electron Energy	3057.47659880	Eh
Potential Energy	-3559.02822553	Eh
Kinetic Energy	1776.72813322	Eh
Virial Ratio	2.00313608
Dispersion correction	-0.025536416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.69686	-23.21067	2.48619
y	39.02129	-38.64710	0.37419
z	13.64184	-11.67140	1.97044
μ [Debye]			8.11936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30009231	Eh
Final Single Point Energy	-1782.32562873
CPCM Dielectric	-0.03143691	Eh
Nuclear Repulsion	2428.42419285	Eh
Dispersion correction	-0.025536416	Eh

Report data

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