benthiavalicarb_CONF55_gas

Title:	benthiavalicarb_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399448
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF55_gas
S	1.049615	-1.034653	-1.202945
F	5.326867	1.823055	-1.050990
O	-1.829871	-1.982339	-1.786819
O	-1.235302	2.678330	-0.148550
O	-2.059863	1.181767	1.319780
N	-2.515190	1.053797	-0.910830
N	-1.721330	-1.582088	0.434727
N	1.515024	-1.269378	1.327000
C	-4.426877	-0.314160	0.004867
C	-3.219191	-0.219595	-0.937806
C	-2.201512	-1.360461	-0.811259
C	-0.562081	-2.424547	0.658765
C	-5.129598	-1.651990	-0.208546
C	-5.388848	0.842843	-0.236057
C	0.688766	-1.619788	0.413617
C	-0.592357	-3.006992	2.061300
C	-1.938812	1.599456	0.186472
C	2.441287	-0.240967	-0.559768
C	2.523154	-0.487845	0.818954
C	-0.511997	3.371394	0.886045
C	3.381395	0.542106	-1.220146
C	3.565871	0.068287	1.556731
C	-0.260615	4.767051	0.351896
C	0.773482	2.638305	1.223002
C	4.397641	1.067976	-0.454709
C	4.504928	0.849970	0.916946
H	-3.606460	-0.306806	-1.955612
H	-4.094735	-0.264487	1.043135
H	-0.604974	-3.235302	-0.071073
H	-5.480948	-1.758310	-1.237323
H	-5.999074	-1.732622	0.444249
H	-4.480855	-2.500591	0.010530
H	-6.259431	0.753514	0.414307
H	-5.750409	0.848995	-1.267173
H	-4.929707	1.809822	-0.036359
H	-2.232386	1.430133	-1.799826
H	-1.918714	-0.886822	1.143717
H	-1.499524	-3.595621	2.191146
H	-0.568311	-2.226096	2.820583
H	0.267222	-3.652687	2.229421
H	-1.142932	3.430336	1.776738
H	3.332092	0.735217	-2.283329
H	3.626495	-0.116098	2.620533
H	0.363308	4.744849	-0.542448
H	-1.192763	5.276258	0.107962
H	0.256902	5.361425	1.104359
H	1.411152	2.531334	0.343705
H	0.580448	1.649142	1.634861
H	1.332442	3.200045	1.972048
H	5.326001	1.293688	1.463147

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	C18	1.726373
S1	C15	1.756664
F2	C25	1.337593
O3	C11	1.215141
O4	C17	1.330840
O4	C20	1.440102
O5	C17	1.213880
N6	H36	1.005943
N6	C10	1.455291
N6	C17	1.354263
N7	H37	1.012434
N7	C11	1.353578
N7	C12	1.450444
N8	C19	1.373037
N8	C15	1.280530
C9	H28	1.091231
C9	C13	1.526156
C9	C14	1.523840
C9	C10	1.534953
C10	C11	1.534034
C10	H27	1.092480
C12	C16	1.518968
C12	C15	1.507433
C12	H29	1.091708
C13	H30	1.092306
C13	H31	1.090244
C13	H32	1.090406
C14	H35	1.088916
C14	H34	1.092687
C14	H33	1.090352
C16	H39	1.089444
C16	H40	1.088146
C16	H38	1.089172
C18	C19	1.403041
C18	C21	1.390362
C19	C22	1.393146
C20	C24	1.517701
C20	C23	1.515377
C20	H41	1.093109
C21	H42	1.081703
C21	C25	1.376659
C22	C26	1.379196
C22	H43	1.081364
C23	H44	1.090699
C23	H46	1.089635
C23	H45	1.089814
C24	H49	1.090439
C24	H48	1.088730
C24	H47	1.091434
C25	C26	1.393009
C26	H50	1.081380

Total SCF energy

	Value	Units
Total Energy	-1588.54774593	Eh
Nuclear Repulsion	2717.63893248	Eh
Electronic Energy	-4306.18667841	Eh
One Electron Energy	-7578.93421550	Eh
Two Electron Energy	3272.74753710	Eh
Potential Energy	-3171.41448887	Eh
Kinetic Energy	1582.86674294	Eh
Virial Ratio	2.00358906
Dispersion correction	-0.029675974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.86871	33.38335	-0.48536
y	6.25830	-5.49149	0.76681
z	11.72335	-11.34852	0.37482
μ [Debye]			2.49571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54774593	Eh
Final Single Point Energy	-1588.5774219
Nuclear Repulsion	2717.63893248	Eh
Dispersion correction	-0.029675974	Eh

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