BENTHIAVALICARB_2

Title:	BENTHIAVALICARB_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285730
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H19FN3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
BENTHIAVALICARB_2
S	-2.322346	2.062215	-0.356515
F	-6.115278	-1.132339	0.998628
O	1.043611	1.047166	1.405096
O	2.695175	-2.928012	-1.815005
O	0.960194	-2.004923	-0.730942
N	1.515837	1.025186	-0.794721
N	3.083628	-1.227333	-0.437493
N	-1.022362	-0.076142	-0.533799
C	4.074563	0.233796	1.301901
C	2.798888	-0.419956	0.738970
C	0.396992	1.870592	-1.145073
C	1.718185	0.625527	0.490525
C	4.726569	1.213464	0.328875
C	5.065115	-0.820116	1.790452
C	-0.886678	1.217382	-0.680202
C	0.534313	3.312951	-0.665817
C	-3.153790	0.583277	0.000721
C	-2.283992	-0.493245	-0.137687
C	2.159984	-2.053947	-0.966784
C	-4.476200	0.399123	0.388842
C	-2.696034	-1.798658	0.112523
C	-4.862810	-0.899383	0.626207
C	-4.001594	-1.992862	0.497202
H	3.726585	0.795736	2.171629
H	2.373512	-1.055950	1.519039
H	0.341957	1.873826	-2.237551
H	4.049780	2.019522	0.042838
H	5.071668	0.720695	-0.583578
H	5.599567	1.670995	0.792446
H	4.596909	-1.523775	2.479456
H	5.891311	-0.340325	2.313684
H	5.505405	-1.392924	0.970115
H	2.093985	0.643886	-1.521715
H	4.044083	-1.446845	-0.642987
H	0.572804	3.356800	0.419926
H	-0.294637	3.924545	-1.024525
H	1.452253	3.733371	-1.071607
H	-5.177278	1.212839	0.506824
H	-2.008271	-2.626791	0.008384
H	-4.383729	-2.982241	0.706427
H	1.989514	-3.473038	-2.176492
H	-0.231007	-0.736263	-0.632359

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.733832
S1	C15	1.696956
F2	C22	1.327269
O3	C12	1.212134
O4	C19	1.330375
O4	H41	0.962125
O5	C19	1.223732
N6	C11	1.445431
N6	C12	1.361077
N6	H33	1.004074
N7	C10	1.454991
N7	C19	1.347797
N7	H34	1.006423
N8	C18	1.386575
N8	C15	1.308835
N8	H42	1.035237
C9	C10	1.540010
C9	C13	1.526971
C9	C14	1.526632
C9	H24	1.092379
C10	C12	1.524034
C10	H25	1.092676
C11	C16	1.526087
C11	C15	1.513472
C11	H26	1.093868
C13	H28	1.092925
C13	H27	1.090683
C13	H29	1.089201
C14	H32	1.093123
C14	H30	1.090449
C14	H31	1.089298
C16	H36	1.090815
C16	H37	1.088133
C16	H35	1.087310
C17	C18	1.390901
C17	C20	1.390438
C18	C21	1.391577
C20	C22	1.375473
C20	H38	1.080539
C21	C23	1.374838
C21	H39	1.081512
C22	C23	1.397867
C23	H40	1.081052

Total SCF energy

	Value	Units
Total Energy	-1470.99593304	Eh
Nuclear Repulsion	2198.11234356	Eh
Electronic Energy	-3669.10827660	Eh
One Electron Energy	-6360.90053752	Eh
Two Electron Energy	2691.79226092	Eh
Potential Energy	-2936.87168691	Eh
Kinetic Energy	1465.87575388	Eh
Virial Ratio	2.00349291
Dispersion correction	-0.023323963	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.87421	-39.94926	0.92495
y	5.29815	-5.24588	0.05227
z	1.03165	-2.61173	-1.58008
μ [Debye]			4.65567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1470.99593304	Eh
Final Single Point Energy	-1471.01930159
Nuclear Repulsion	2198.11234356	Eh
Zero point vibrational energy	0.34102429	Eh
Dispersion correction	-0.023323963	Eh


Total enthalpy	-1470.65531628	Eh
Final Gibbs free energy	-1470.72625951	Eh

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