thiazopyr_CONF3_gas

Title:	thiazopyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378307
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_CONF3_gas
S	2.937831	-0.910982	1.713868
F	1.509550	3.677208	-0.080111
F	2.863574	2.142409	0.566530
F	2.319336	2.295161	-1.513403
F	-3.748545	1.635958	0.972510
F	-3.429364	2.060428	-1.148686
O	-3.572841	-0.791721	-0.551685
O	-3.014182	-1.471050	1.505856
N	-0.497877	2.054378	-0.055912
N	2.867670	-0.712722	-0.896557
C	-0.172019	-2.186027	0.472842
C	-0.625904	-2.969691	-0.771891
C	-0.276944	-0.694813	0.313737
C	0.855350	0.107292	0.141859
C	-1.525668	-0.064373	0.283569
C	0.682714	1.476919	-0.042163
C	-0.696173	-4.454370	-0.435345
C	0.287567	-2.721994	-1.965636
C	2.210977	-0.488481	0.151625
C	-1.578463	1.312301	0.098246
C	4.512030	-1.200922	0.853716
C	4.130563	-1.358962	-0.628903
C	1.855256	2.412195	-0.268950
C	-2.779938	-0.855563	0.505086
C	-2.853582	2.118341	0.072931
C	-4.850644	-1.408910	-0.437357
H	0.855192	-2.470620	0.705377
H	-0.769284	-2.491421	1.332806
H	-1.632999	-2.643044	-1.049629
H	-1.393229	-4.648305	0.381054
H	0.282591	-4.835633	-0.135406
H	-1.023280	-5.036249	-1.297807
H	-0.076868	-3.256781	-2.843503
H	1.301537	-3.071776	-1.762320
H	0.357132	-1.666699	-2.228853
H	4.999690	-2.087391	1.254272
H	5.162514	-0.341977	1.015646
H	4.903214	-0.944947	-1.276632
H	4.024708	-2.415016	-0.895634
H	-2.640580	3.161859	0.311764
H	-4.761700	-2.483195	-0.276356
H	-5.355526	-1.220095	-1.379836
H	-5.426084	-0.974257	0.379512

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	1.774099
S1	C21	1.817149
F2	C23	1.324927
F3	C23	1.336980
F4	C23	1.333316
F5	C25	1.357533
F6	C25	1.351750
O7	C24	1.322700
O7	C26	1.423648
O8	C24	1.198013
N9	C20	1.319890
N9	C16	1.314322
N10	C19	1.257066
N10	C22	1.443663
C11	H27	1.090976
C11	H28	1.090655
C11	C12	1.539318
C11	C13	1.503344
C12	C17	1.523966
C12	H29	1.094567
C12	C18	1.523421
C13	C15	1.399170
C13	C14	1.398215
C14	C19	1.480799
C14	C16	1.392676
C15	C24	1.499415
C15	C20	1.390095
C16	C23	1.516914
C17	H30	1.090874
C17	H32	1.090607
C17	H31	1.092384
C18	H35	1.089849
C18	H33	1.090624
C18	H34	1.091705
C20	C25	1.508731
C21	C22	1.539043
C21	H36	1.088157
C21	H37	1.089558
C22	H38	1.089932
C22	H39	1.094349
C25	H40	1.091486
C26	H43	1.089646
C26	H42	1.085736
C26	H41	1.089918

Total SCF energy

	Value	Units
Total Energy	-1777.50075776	Eh
Nuclear Repulsion	2824.87333520	Eh
Electronic Energy	-4602.37409296	Eh
One Electron Energy	-8065.63433747	Eh
Two Electron Energy	3463.26024451	Eh
Potential Energy	-3549.18153359	Eh
Kinetic Energy	1771.68077583	Eh
Virial Ratio	2.00328501
Dispersion correction	-0.025117134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88635	1.35680	0.47045
y	-46.28933	44.87734	-1.41199
z	-6.39114	6.20752	-0.18362
μ [Debye]			3.81165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.50075776	Eh
Final Single Point Energy	-1777.52587489
Nuclear Repulsion	2824.8733352	Eh
Dispersion correction	-0.025117134	Eh

Report data

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