Hexythiazox_CONF2_octanol

Title:	Hexythiazox_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343037
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Hexythiazox_CONF2_octanol
Cl	-5.493007	-2.741661	0.048913
S	-0.853137	2.129170	1.510723
O	1.502205	0.334907	-2.295676
O	1.496895	1.025940	1.792359
N	2.660668	-0.051621	-0.384362
N	0.637067	1.120911	-0.351932
C	3.760951	-0.800506	-0.975160
C	5.084954	-0.065342	-0.762037
C	3.828248	-2.208553	-0.381027
C	5.513319	-0.052584	0.702482
C	4.252474	-2.202768	1.084671
C	5.573578	-1.465017	1.275775
C	-0.455224	1.764258	-1.092067
C	-1.639507	1.874986	-0.120725
C	1.640428	0.438306	-1.087768
C	-0.030747	3.120908	-1.626723
C	0.632616	1.329396	0.999765
C	-2.578424	0.701710	-0.090973
C	-2.127376	-0.616069	-0.133727
C	-3.947180	0.931584	-0.001406
C	-3.018734	-1.675024	-0.095621
C	-4.853219	-0.117788	0.046392
C	-4.378090	-1.417283	-0.002850
H	3.565610	-0.876774	-2.043534
H	5.009332	0.951780	-1.154112
H	5.850847	-0.572881	-1.356777
H	4.554410	-2.784971	-0.962704
H	2.863901	-2.707580	-0.504271
H	4.818345	0.554819	1.293243
H	6.486670	0.434998	0.794488
H	4.337636	-3.230645	1.445065
H	3.477064	-1.734355	1.700999
H	6.372907	-2.022795	0.775680
H	5.837065	-1.430790	2.335731
H	-0.744927	1.119024	-1.919605
H	2.676464	0.120991	0.612006
H	-2.203901	2.778229	-0.353837
H	-0.840936	3.560885	-2.208573
H	0.222910	3.810039	-0.819676
H	0.834543	3.028864	-2.281567
H	-1.071220	-0.843865	-0.198034
H	-4.321043	1.947867	0.034228
H	-2.651812	-2.691755	-0.136208
H	-5.913776	0.083089	0.118038

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	1.731963
S2	C17	1.763003
S2	C14	1.828827
O3	C15	1.220180
O4	C17	1.211309
N5	C7	1.456192
N5	H36	1.011333
N5	C15	1.332553
N6	C17	1.367688
N6	C13	1.467922
N6	C15	1.419203
C7	C8	1.529337
C7	C9	1.529745
C7	H24	1.088760
C8	H25	1.092693
C8	H26	1.094488
C8	C10	1.525934
C9	C11	1.525868
C9	H27	1.094494
C9	H28	1.092786
C10	H30	1.092526
C10	H29	1.095868
C10	C12	1.525537
C11	C12	1.525160
C11	H32	1.095688
C11	H31	1.092551
C12	H34	1.092750
C12	H33	1.095508
C13	C16	1.518729
C13	C14	1.535673
C13	H35	1.088611
C14	H37	1.090289
C14	C18	1.503006
C16	H39	1.091132
C16	H40	1.089045
C16	H38	1.090200
C18	C20	1.390812
C18	C19	1.393490
C19	H41	1.082355
C19	C21	1.384687
C20	C22	1.387218
C20	H42	1.083455
C21	H43	1.081675
C21	C23	1.386682
C22	C23	1.384507
C22	H44	1.081788

Solvation input


CPCM Dielectric	-0.02584393Eh
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	-1779.01265290	Eh
Nuclear Repulsion	2246.78007309	Eh
Electronic Energy	-4025.79272599	Eh
One Electron Energy	-6903.72975493	Eh
Two Electron Energy	2877.93702894	Eh
Potential Energy	-3552.56332381	Eh
Kinetic Energy	1773.55067091	Eh
Virial Ratio	2.00307969
Dispersion correction	-0.023295266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.26522	-44.28135	-0.01613
y	3.07711	-2.25809	0.81902
z	-4.64013	4.37369	-0.26644
μ [Debye]			2.18956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.0126529	Eh
Final Single Point Energy	-1779.03594817
CPCM Dielectric	-0.02584393	Eh
Nuclear Repulsion	2246.78007309	Eh
Dispersion correction	-0.023295266	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License