thiazopyr_CONF18_octanol

Title:	thiazopyr_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378300
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17F5N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
thiazopyr_CONF18_octanol
S	3.093635	-0.764864	-1.310946
F	3.013567	1.964076	0.457473
F	2.118730	2.481945	-1.431187
F	1.597415	3.568870	0.346808
F	-3.679885	1.574475	1.264096
F	-3.390070	2.085038	-0.844144
O	-3.581056	-0.788553	-0.324375
O	-2.962513	-1.521500	1.695581
N	-0.443268	1.994379	0.166336
N	2.796224	-1.023986	1.271956
C	-0.166290	-2.271807	0.496249
C	-0.759979	-3.018614	-0.712012
C	-0.254197	-0.773611	0.406123
C	0.889154	0.021082	0.237342
C	-1.490639	-0.119959	0.450673
C	0.728589	1.398153	0.115562
C	-0.618445	-4.517374	-0.480245
C	-0.103224	-2.606028	-2.021541
C	2.237307	-0.594859	0.227985
C	-1.529186	1.264474	0.329431
C	4.593690	-1.190613	-0.374560
C	4.073147	-1.647489	0.992341
C	1.878977	2.357115	-0.121746
C	-2.752301	-0.892837	0.692058
C	-2.790436	2.089061	0.374302
C	-4.863393	-1.411552	-0.200643
H	0.873204	-2.577362	0.606905
H	-0.669522	-2.601629	1.406831
H	-1.828168	-2.797674	-0.789016
H	0.432552	-4.807644	-0.408168
H	-1.060983	-5.083667	-1.301357
H	-1.113403	-4.830478	0.440833
H	0.969464	-2.809502	-2.008675
H	-0.237839	-1.544282	-2.237484
H	-0.534713	-3.159495	-2.857398
H	5.225048	-0.305615	-0.297864
H	5.146847	-1.971818	-0.891714
H	3.926916	-2.731626	1.013727
H	4.787969	-1.405286	1.778321
H	-2.571405	3.119631	0.654897
H	-5.425294	-1.107001	-1.078764
H	-5.384646	-1.078950	0.696529
H	-4.770894	-2.497441	-0.188134

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.818858
S1	C19	1.769324
F2	C23	1.333142
F3	C23	1.337049
F4	C23	1.329350
F5	C25	1.359284
F6	C25	1.358009
O7	C24	1.315616
O7	C26	1.431023
O8	C24	1.202691
N9	C20	1.318552
N9	C16	1.315793
N10	C19	1.259529
N10	C22	1.448265
C11	C13	1.503477
C11	H27	1.089108
C11	H28	1.091414
C11	C12	1.539507
C12	C17	1.523164
C12	H29	1.093514
C12	C18	1.521979
C13	C14	1.402596
C13	C15	1.399298
C14	C19	1.482224
C14	C16	1.391738
C15	C24	1.499132
C15	C20	1.390266
C16	C23	1.516349
C17	H31	1.091216
C17	H32	1.091514
C17	H30	1.092724
C18	H34	1.091814
C18	H33	1.091891
C18	H35	1.091405
C20	C25	1.507551
C21	H36	1.089824
C21	H37	1.087985
C21	C22	1.532357
C22	H39	1.089678
C22	H38	1.094164
C25	H40	1.090313
C26	H41	1.086085
C26	H43	1.089893
C26	H42	1.089608

Solvation input


CPCM Dielectric	-0.02589970Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.52109266	Eh
Nuclear Repulsion	2828.01335950	Eh
Electronic Energy	-4605.53445217	Eh
One Electron Energy	-8072.22452129	Eh
Two Electron Energy	3466.69006912	Eh
Potential Energy	-3549.14146283	Eh
Kinetic Energy	1771.62037017	Eh
Virial Ratio	2.00333069
Dispersion correction	-0.025045563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17191	2.81670	0.64479
y	-46.43209	44.61625	-1.81584
z	-4.73814	3.95957	-0.77857
μ [Debye]			5.28254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.52109266	Eh
Final Single Point Energy	-1777.54613823
CPCM Dielectric	-0.0258997	Eh
Nuclear Repulsion	2828.0133595	Eh
Dispersion correction	-0.025045563	Eh

Report data

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