thiazopyr_CONF2_water

Title:	thiazopyr_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378278
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_CONF2_water
S	2.991278	-1.018776	1.491340
F	2.851527	2.090975	0.701430
F	2.319585	2.504970	-1.343708
F	1.497712	3.689157	0.247326
F	-3.737714	1.635213	1.092879
F	-3.471396	2.036479	-1.037278
O	-3.593211	-0.842965	-0.422497
O	-2.982745	-1.346940	1.668018
N	-0.506076	2.089791	0.038712
N	2.805329	-0.640550	-1.091051
C	-0.144659	-2.173345	0.333363
C	0.040114	-2.853902	-1.035664
C	-0.287341	-0.680188	0.260451
C	0.846250	0.128585	0.093517
C	-1.528086	-0.039640	0.314794
C	0.673823	1.504214	0.015914
C	-1.193345	-2.721633	-1.916379
C	0.392718	-4.317980	-0.808252
C	2.196799	-0.478519	0.005451
C	-1.584470	1.343796	0.174977
C	4.517109	-1.281694	0.536740
C	4.054008	-1.355953	-0.919758
C	1.844965	2.454837	-0.096131
C	-2.776097	-0.817691	0.605099
C	-2.866756	2.133971	0.175118
C	-4.843423	-1.523220	-0.255512
H	0.715714	-2.415629	0.959386
H	-1.004623	-2.621316	0.830350
H	0.878963	-2.378800	-1.549826
H	-1.430571	-1.681708	-2.144403
H	-2.067869	-3.174665	-1.443179
H	-1.034715	-3.229695	-2.868736
H	1.305361	-4.420890	-0.218790
H	0.550734	-4.833997	-1.756251
H	-0.407325	-4.838259	-0.276572
H	5.006359	-2.197113	0.861209
H	5.189009	-0.442353	0.710649
H	4.813604	-0.950529	-1.586202
H	3.881845	-2.391655	-1.223821
H	-2.685267	3.185493	0.395152
H	-4.690135	-2.571978	-0.005456
H	-5.349384	-1.448531	-1.212716
H	-5.448040	-1.045109	0.514141

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	C19	1.769446
S1	C21	1.818941
F2	C23	1.334791
F3	C23	1.335749
F4	C23	1.327439
F5	C25	1.360005
F6	C25	1.358307
O7	C24	1.313114
O7	C26	1.433060
O8	C24	1.205241
N9	C20	1.318336
N9	C16	1.317415
N10	C19	1.264468
N10	C22	1.449256
C11	H27	1.091260
C11	C12	1.539979
C11	H28	1.089593
C11	C13	1.501730
C12	C18	1.523014
C12	H29	1.092590
C12	C17	1.521373
C13	C15	1.397392
C13	C14	1.402501
C14	C16	1.388563
C14	C19	1.483345
C15	C24	1.499057
C15	C20	1.391626
C16	C23	1.512551
C17	H30	1.090741
C17	H32	1.090997
C17	H31	1.092679
C18	H33	1.091317
C18	H34	1.090846
C18	H35	1.092448
C20	C25	1.506199
C21	H36	1.087491
C21	C22	1.530151
C21	H37	1.089122
C22	H39	1.093057
C22	H38	1.088808
C25	H40	1.089519
C26	H43	1.089274
C26	H41	1.088999
C26	H42	1.085272

Solvation input


CPCM Dielectric	-0.03078537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.51547858	Eh
Nuclear Repulsion	2825.07789877	Eh
Electronic Energy	-4602.59337735	Eh
One Electron Energy	-8066.41954293	Eh
Two Electron Energy	3463.82616558	Eh
Potential Energy	-3549.14689755	Eh
Kinetic Energy	1771.63141897	Eh
Virial Ratio	2.00332127
Dispersion correction	-0.025282792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42098	2.21268	0.79170
y	-46.60705	44.57104	-2.03601
z	-9.29019	8.78870	-0.50149
μ [Debye]			5.69704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51547858	Eh
Final Single Point Energy	-1777.54076138
CPCM Dielectric	-0.03078537	Eh
Nuclear Repulsion	2825.07789877	Eh
Dispersion correction	-0.025282792	Eh

Report data

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