Hexythiazox_CONF4_octanol

Title:	Hexythiazox_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343036
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_CONF4_octanol
Cl	-5.419123	-2.858855	0.087229
S	-1.304921	2.556358	1.190456
O	1.841407	0.087699	-1.500088
O	0.980288	1.779047	2.189698
N	2.592469	0.271160	0.633535
N	0.576972	1.259616	-0.027188
C	3.814802	-0.515972	0.509360
C	3.551922	-1.992286	0.215001
C	4.827607	0.083251	-0.466005
C	4.856941	-2.783438	0.225421
C	6.125094	-0.720358	-0.452625
C	5.873241	-2.195020	-0.746854
C	-0.354658	1.611531	-1.104925
C	-1.720386	1.854640	-0.446966
C	1.727372	0.494016	-0.355457
C	0.128129	2.833227	-1.868658
C	0.286270	1.794639	1.197579
C	-2.615169	0.655049	-0.313444
C	-2.135156	-0.599322	0.057544
C	-3.977588	0.799561	-0.553481
C	-2.990778	-1.681924	0.178265
C	-4.849194	-0.271829	-0.428944
C	-4.345211	-1.508634	-0.064253
H	4.258920	-0.461455	1.507458
H	3.070103	-2.100773	-0.760029
H	2.859906	-2.394028	0.959655
H	5.023869	1.123285	-0.192850
H	4.417733	0.090646	-1.478509
H	4.654721	-3.828593	-0.020209
H	5.277584	-2.780600	1.236996
H	6.605336	-0.623297	0.527432
H	6.823663	-0.300528	-1.180212
H	6.810677	-2.754464	-0.696789
H	5.500951	-2.303480	-1.771388
H	-0.439447	0.764237	-1.782959
H	2.400060	0.686259	1.533805
H	-2.245249	2.629783	-1.006066
H	0.169650	3.715134	-1.227134
H	1.120701	2.666880	-2.284530
H	-0.547943	3.045506	-2.696871
H	-1.083138	-0.757193	0.258169
H	-4.373929	1.765425	-0.843267
H	-2.600381	-2.650325	0.461314
H	-5.905880	-0.138005	-0.618606

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	1.731858
S2	C17	1.764130
S2	C14	1.829254
O3	C15	1.219950
O4	C17	1.210869
N5	C7	1.459142
N5	H36	1.009859
N5	C15	1.332728
N6	C17	1.367776
N6	C13	1.467411
N6	C15	1.420325
C7	H24	1.093806
C7	C9	1.528456
C7	C8	1.528154
C8	C10	1.526140
C8	H26	1.093066
C8	H25	1.092979
C9	H27	1.093071
C9	H28	1.092344
C9	C11	1.526250
C10	H29	1.092509
C10	H30	1.095551
C10	C12	1.524605
C11	H31	1.095703
C11	C12	1.524673
C11	H32	1.092538
C12	H33	1.092827
C12	H34	1.095460
C13	C16	1.519511
C13	C14	1.535326
C13	H35	1.088497
C14	H37	1.090376
C14	C18	1.502492
C16	H39	1.088954
C16	H38	1.091346
C16	H40	1.089987
C18	C20	1.390930
C18	C19	1.393374
C19	H41	1.082550
C19	C21	1.385168
C20	C22	1.386753
C20	H42	1.083492
C21	C23	1.386843
C21	H43	1.081817
C22	C23	1.384444
C22	H44	1.081881

Solvation input


CPCM Dielectric	-0.02532224Eh
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	-1779.01142043	Eh
Nuclear Repulsion	2227.51563852	Eh
Electronic Energy	-4006.52705894	Eh
One Electron Energy	-6865.40425994	Eh
Two Electron Energy	2858.87720100	Eh
Potential Energy	-3552.55792387	Eh
Kinetic Energy	1773.54650345	Eh
Virial Ratio	2.00308135
Dispersion correction	-0.022862561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.78010	-46.75437	0.02573
y	-0.60125	1.26700	0.66575
z	-9.46270	8.90227	-0.56043
μ [Debye]			2.21293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.01142043	Eh
Final Single Point Energy	-1779.03428299
CPCM Dielectric	-0.02532224	Eh
Nuclear Repulsion	2227.51563852	Eh
Dispersion correction	-0.022862561	Eh

Report data

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