Pyridaben_CONF158_octanol

Title:	Pyridaben_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346055
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_CONF158_octanol
Cl	-0.710792	-2.314572	2.289803
S	-0.482723	-3.393936	-0.828715
O	-1.947980	0.287543	2.416419
N	-2.442421	0.515828	0.189999
N	-2.373778	0.068236	-1.051005
C	3.360984	2.220058	-0.819058
C	-3.141350	1.836039	0.363072
C	2.785361	0.812390	-0.705657
C	2.641330	3.157050	0.158112
C	4.853225	2.166694	-0.467769
C	3.214956	2.796311	-2.226574
C	-4.324743	1.675329	1.318847
C	-3.687383	2.300204	-0.983905
C	-2.140761	2.878616	0.861186
C	2.302253	0.099052	-1.802502
C	2.753400	0.171552	0.532882
C	1.785569	-1.820462	-0.429017
C	1.813072	-1.192309	-1.668850
C	2.257700	-1.115683	0.672375
C	-1.902914	-0.145738	1.276939
C	1.254564	-3.210031	-0.266361
C	-1.205086	-1.878007	-0.319098
C	-1.291851	-1.427359	0.954580
C	-1.787987	-1.047208	-1.314629
H	1.571714	3.210276	-0.055644
H	2.756118	2.842849	1.196176
H	3.045191	4.168686	0.080444
H	5.302045	3.159736	-0.541919
H	5.019311	1.807349	0.548669
H	5.396022	1.505841	-1.145897
H	2.170739	2.862773	-2.538421
H	3.626753	3.806628	-2.254237
H	3.753142	2.210189	-2.973636
H	-4.899183	2.602358	1.324504
H	-4.028748	1.468147	2.343070
H	-4.991850	0.879442	0.983516
H	-4.199668	3.248024	-0.816381
H	-4.412195	1.604984	-1.406315
H	-2.906955	2.473389	-1.723285
H	-1.298321	2.967683	0.173612
H	-1.754127	2.661906	1.852862
H	-2.633014	3.849856	0.905887
H	2.302808	0.543476	-2.788554
H	3.120782	0.678189	1.416945
H	1.442010	-1.711084	-2.545364
H	2.245558	-1.576498	1.652666
H	1.791295	-3.920869	-0.898020
H	1.350388	-3.553157	0.761694
H	-1.757889	-1.337800	-2.356274

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	1.705168
S2	C22	1.754867
S2	C21	1.835274
O3	C20	1.219909
N4	C20	1.382091
N4	N5	1.321038
N4	C7	1.503800
N5	C24	1.287192
C6	C11	1.527905
C6	C10	1.533961
C6	C9	1.533205
C6	C8	1.525035
C7	C12	1.529625
C7	C14	1.528484
C7	C13	1.525762
C8	C16	1.394874
C8	C15	1.394745
C9	H26	1.090631
C9	H25	1.092064
C9	H27	1.092036
C10	H29	1.090807
C10	H28	1.092277
C10	H30	1.091427
C11	H31	1.091813
C11	H32	1.091367
C11	H33	1.091460
C12	H35	1.086080
C12	H34	1.090594
C12	H36	1.091290
C13	H39	1.088919
C13	H37	1.090350
C13	H38	1.089547
C14	H42	1.089779
C14	H41	1.086218
C14	H40	1.091053
C15	H43	1.081578
C15	C18	1.387362
C16	C19	1.386417
C16	H44	1.083152
C17	C19	1.390211
C17	C18	1.390151
C17	C21	1.496438
C18	H45	1.084016
C19	H46	1.083267
C20	C23	1.455976
C21	H48	1.088033
C21	H47	1.091954
C22	C24	1.421648
C22	C23	1.353834
C24	H49	1.081838

Solvation input


CPCM Dielectric	-0.02213126Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30837424	Eh
Nuclear Repulsion	2503.55564685	Eh
Electronic Energy	-4285.86402109	Eh
One Electron Energy	-7418.76818803	Eh
Two Electron Energy	3132.90416695	Eh
Potential Energy	-3559.05507776	Eh
Kinetic Energy	1776.74670352	Eh
Virial Ratio	2.00313026
Dispersion correction	-0.027983015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.94564	-12.31043	0.63521
y	39.95161	-39.47201	0.47960
z	-12.12007	10.56861	-1.55146
μ [Debye]			4.43216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30837424	Eh
Final Single Point Energy	-1782.33635725
CPCM Dielectric	-0.02213126	Eh
Nuclear Repulsion	2503.55564685	Eh
Dispersion correction	-0.027983015	Eh

Report data

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