BENTHIAVALICARB_6

Title:	BENTHIAVALICARB_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285726
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_6
S	2.506263	-1.888633	-0.855261
F	6.748238	0.914809	-0.114527
O	-0.977428	0.774887	0.994555
O	-4.174140	-1.589851	-0.965954
O	-5.369151	-1.698889	0.939299
N	-1.258269	-0.828662	-0.585336
N	-3.979447	0.057972	0.558452
N	1.438388	-0.024361	0.438839
C	-3.166346	2.307761	-0.084404
C	-3.040951	0.794155	-0.266472
C	-0.230562	-1.766233	-0.141776
C	-1.651254	0.269174	0.101778
C	-4.589898	2.771767	-0.380136
C	-2.168207	3.027673	-0.988304
C	1.149358	-1.153857	-0.152989
C	-0.534273	-2.385790	1.226709
C	3.526665	-0.594517	-0.316795
C	2.770161	0.349863	0.374744
C	-4.580989	-1.118247	0.246306
C	4.895054	-0.430976	-0.502842
C	3.353225	1.497194	0.906640
C	5.447337	0.709009	0.032890
C	4.704915	1.668582	0.728989
H	-2.919579	2.537945	0.956455
H	-3.248661	0.551876	-1.310148
H	-0.220494	-2.561057	-0.887678
H	-5.326515	2.309509	0.275456
H	-4.868881	2.540993	-1.410914
H	-4.664806	3.851019	-0.251760
H	-1.136805	2.746578	-0.773992
H	-2.246257	4.105497	-0.851998
H	-2.372762	2.815999	-2.040676
H	-1.944057	-1.212077	-1.217963
H	-4.215691	0.421322	1.465901
H	-0.580247	-1.623429	2.002003
H	0.229043	-3.115321	1.495278
H	-1.495697	-2.895024	1.180735
H	5.509828	-1.143642	-1.033748
H	2.761893	2.226542	1.443265
H	5.216164	2.537391	1.119686
H	-4.710989	-2.370336	-1.136321
H	0.638450	0.497325	0.866012

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	1.733754
S1	C15	1.695368
F2	C22	1.325303
O3	C12	1.227533
O4	C19	1.362905
O4	H41	0.962491
O5	C19	1.199410
N6	C11	1.460126
N6	C12	1.353443
N6	H33	1.008727
N7	C10	1.450255
N7	C19	1.357490
N7	H34	1.005633
N8	C18	1.384836
N8	C15	1.307501
N8	H42	1.046200
C9	C10	1.529665
C9	C14	1.526954
C9	C13	1.526191
C9	H24	1.094197
C10	C12	1.530513
C10	H25	1.091376
C11	C16	1.532593
C11	C15	1.509738
C11	H26	1.090053
C13	H28	1.092516
C13	H29	1.089439
C13	H27	1.089077
C14	H32	1.092765
C14	H30	1.090291
C14	H31	1.089209
C16	H36	1.089494
C16	H37	1.088930
C16	H35	1.088296
C17	C18	1.393692
C17	C20	1.390628
C18	C21	1.392568
C20	C22	1.375351
C20	H38	1.080602
C21	C23	1.374045
C21	H39	1.081475
C22	C23	1.398758
C23	H40	1.081133

Total SCF energy

	Value	Units
Total Energy	-1470.98160435	Eh
Nuclear Repulsion	2131.83846963	Eh
Electronic Energy	-3602.82007398	Eh
One Electron Energy	-6227.93778073	Eh
Two Electron Energy	2625.11770675	Eh
Potential Energy	-2936.84614202	Eh
Kinetic Energy	1465.86453766	Eh
Virial Ratio	2.00349082
Dispersion correction	-0.021864526	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.10135	33.69339	1.59204
y	11.16798	-11.69963	-0.53165
z	-0.00435	-0.78634	-0.79070
μ [Debye]			4.71600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1470.98160435	Eh
Final Single Point Energy	-1471.00348174
Nuclear Repulsion	2131.83846963	Eh
Zero point vibrational energy	0.34048944	Eh
Dispersion correction	-0.021864526	Eh


Total enthalpy	-1470.6397822	Eh
Final Gibbs free energy	-1470.71189132	Eh

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