thiazopyr_CONF32_water

Title:	thiazopyr_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378274
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_CONF32_water
S	2.409738	-0.579926	-2.234333
F	2.548925	2.304604	-0.751212
F	1.419215	3.632838	0.498958
F	2.595527	2.074020	1.389473
F	-3.823174	1.663011	-0.026139
F	-2.739614	3.214411	1.061088
O	-3.198328	-1.242024	-1.042083
O	-3.512005	-1.156747	1.171070
N	-0.533456	1.959585	0.633419
N	2.972926	-0.842278	0.309014
C	-0.223904	-2.193712	-0.392189
C	0.244369	-3.013382	0.826324
C	-0.363749	-0.726357	-0.104370
C	0.770665	0.098230	-0.086933
C	-1.584743	-0.131274	0.215634
C	0.621322	1.427004	0.287739
C	0.583968	-4.426122	0.369673
C	-0.789665	-3.043695	1.941922
C	2.086158	-0.446284	-0.499307
C	-1.613247	1.209320	0.588473
C	4.133771	-1.010053	-1.846662
C	4.112971	-1.423922	-0.371223
C	1.802995	2.370227	0.354996
C	-2.868143	-0.903338	0.183918
C	-2.912548	1.881876	0.967504
C	-4.391365	-2.018079	-1.217773
H	-1.160931	-2.614972	-0.757341
H	0.496408	-2.331439	-1.200946
H	1.155116	-2.554291	1.218818
H	1.359670	-4.422925	-0.398127
H	-0.293274	-4.928348	-0.044464
H	0.946067	-5.029095	1.203615
H	-1.010622	-2.049932	2.333840
H	-0.423892	-3.641902	2.777923
H	-1.725432	-3.492421	1.601433
H	4.759904	-0.135715	-2.017943
H	4.471963	-1.815260	-2.494840
H	4.036690	-2.509214	-0.271210
H	5.035317	-1.124072	0.123961
H	-3.327490	1.514896	1.906604
H	-4.313254	-2.974351	-0.701960
H	-4.477511	-2.187773	-2.286206
H	-5.267452	-1.476903	-0.863365

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	1.818677
S1	C19	1.769994
F2	C23	1.335820
F3	C23	1.327478
F4	C23	1.336409
F5	C25	1.365455
F6	C25	1.346965
O7	C24	1.314081
O7	C26	1.434038
O8	C24	1.205505
N9	C20	1.315624
N9	C16	1.317820
N10	C19	1.263547
N10	C22	1.449391
C11	H28	1.091744
C11	C12	1.541400
C11	H27	1.090328
C11	C13	1.501841
C12	C17	1.523053
C12	H29	1.092829
C12	C18	1.521415
C13	C15	1.395476
C13	C14	1.402549
C14	C16	1.388641
C14	C19	1.482252
C15	C20	1.391766
C15	C24	1.498067
C16	C23	1.513454
C17	H32	1.090941
C17	H30	1.091440
C17	H31	1.092380
C18	H34	1.091118
C18	H33	1.090865
C18	H35	1.092221
C20	C25	1.511350
C21	H36	1.088966
C21	C22	1.532527
C21	H37	1.087597
C22	H39	1.088963
C22	H38	1.092557
C25	H40	1.090303
C26	H41	1.089321
C26	H43	1.089039
C26	H42	1.085249

Solvation input


CPCM Dielectric	-0.03332579Eh
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	-1777.51438965	Eh
Nuclear Repulsion	2818.73017963	Eh
Electronic Energy	-4596.24456928	Eh
One Electron Energy	-8053.68581039	Eh
Two Electron Energy	3457.44124111	Eh
Potential Energy	-3549.13162620	Eh
Kinetic Energy	1771.61723655	Eh
Virial Ratio	2.00332868
Dispersion correction	-0.024984570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09877	0.57766	0.67642
y	-51.52014	48.33799	-3.18215
z	-1.80919	0.32938	-1.47981
μ [Debye]			9.08438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.51438965	Eh
Final Single Point Energy	-1777.53937422
CPCM Dielectric	-0.03332579	Eh
Nuclear Repulsion	2818.73017963	Eh
Dispersion correction	-0.024984570	Eh

Report data

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