Pyridaben_CONF5_octanol

Title:	Pyridaben_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346029
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_CONF5_octanol
Cl	-0.213011	-0.481837	-2.617721
S	-0.406280	-3.341429	-1.034898
O	-1.464742	1.638374	-1.129592
N	-2.397067	0.367116	0.532980
N	-2.575036	-0.805682	1.118784
C	3.062668	2.058465	0.219102
C	-2.992302	1.544916	1.254427
C	2.580831	0.619220	0.354451
C	4.594750	2.110688	0.235699
C	2.546091	2.606123	-1.118659
C	2.539770	2.954381	1.340723
C	-3.923014	2.323478	0.323124
C	-1.858552	2.419782	1.790481
C	-3.821069	1.049262	2.436604
C	3.009315	-0.344869	-0.563808
C	1.670416	0.212897	1.324678
C	1.553127	-2.014675	0.390180
C	2.501941	-1.630403	-0.554533
C	1.167800	-1.082942	1.344780
C	-1.662327	0.546194	-0.622119
C	0.871469	-3.340140	0.304579
C	-1.237278	-1.868486	-0.545798
C	-1.102892	-0.680686	-1.179692
C	-2.038127	-1.867571	0.628106
H	4.939960	3.139993	0.115530
H	4.996341	1.735075	1.179101
H	5.040200	1.525774	-0.570183
H	1.455287	2.571579	-1.165457
H	2.854310	3.645294	-1.254585
H	2.929647	2.036910	-1.967252
H	2.873602	2.620453	2.325277
H	2.908402	3.972208	1.200744
H	1.449108	3.007656	1.354473
H	-4.461551	3.067639	0.910916
H	-4.665715	1.663864	-0.128869
H	-3.401248	2.850642	-0.469733
H	-2.282370	3.237791	2.374262
H	-1.252285	2.859498	1.001627
H	-1.206532	1.845760	2.451434
H	-3.228806	0.515955	3.178377
H	-4.646435	0.407152	2.129063
H	-4.249456	1.925038	2.924807
H	3.731553	-0.081797	-1.327149
H	1.318074	0.907629	2.075134
H	2.827314	-2.337602	-1.308856
H	0.446200	-1.358327	2.105252
H	1.551492	-4.144686	0.019936
H	0.398120	-3.617793	1.245978
H	-2.225378	-2.788186	1.165210

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	1.702750
S2	C22	1.760494
S2	C21	1.851173
O3	C20	1.220420
N4	C20	1.380640
N4	N5	1.322987
N4	C7	1.503996
N5	C24	1.287107
C6	C9	1.533062
C6	C11	1.527783
C6	C10	1.535052
C6	C8	1.523782
C7	C14	1.526457
C7	C13	1.529096
C7	C12	1.529611
C8	C16	1.391149
C8	C15	1.398666
C9	H26	1.091956
C9	H25	1.092282
C9	H27	1.090869
C10	H29	1.092406
C10	H28	1.092354
C10	H30	1.091434
C11	H31	1.091924
C11	H33	1.092049
C11	H32	1.091538
C12	H36	1.085709
C12	H34	1.090549
C12	H35	1.091326
C13	H38	1.087750
C13	H37	1.090670
C13	H39	1.091554
C14	H42	1.090340
C14	H40	1.088769
C14	H41	1.090007
C15	H43	1.083293
C15	C18	1.382068
C16	H44	1.081657
C16	C19	1.390045
C17	C21	1.492931
C17	C19	1.388476
C17	C18	1.392981
C18	H45	1.083975
C19	H46	1.083910
C20	C23	1.459140
C21	H47	1.091214
C21	H48	1.089671
C22	C24	1.421060
C22	C23	1.353052
C24	H49	1.082162

Solvation input


CPCM Dielectric	-0.02359921Eh
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	-1782.30567206	Eh
Nuclear Repulsion	2575.78613288	Eh
Electronic Energy	-4358.09180493	Eh
One Electron Energy	-7563.53750027	Eh
Two Electron Energy	3205.44569534	Eh
Potential Energy	-3559.03855542	Eh
Kinetic Energy	1776.73288336	Eh
Virial Ratio	2.00313654
Dispersion correction	-0.031805539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80842	-8.79944	0.00898
y	28.60624	-29.33216	-0.72592
z	22.66502	-20.92346	1.74156
μ [Debye]			4.79590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30567206	Eh
Final Single Point Energy	-1782.33747759
CPCM Dielectric	-0.02359921	Eh
Nuclear Repulsion	2575.78613288	Eh
Dispersion correction	-0.031805539	Eh

Report data

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