benthiavalicarb_CONF629_gas

Title:	benthiavalicarb_CONF629_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399428
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_CONF629_gas
S	2.817687	-2.721101	1.134004
F	7.280751	-2.515646	-1.413066
O	-2.398340	-0.962307	0.985934
O	-4.681382	2.922010	1.015947
O	-2.876221	3.569716	-0.178230
N	-3.430610	1.376472	0.060785
N	-0.339654	-0.340835	0.315594
N	2.179258	-0.821047	-0.484068
C	-2.569056	0.325850	-2.008741
C	-2.260650	0.844879	-0.586956
C	-1.682736	-0.240740	0.316592
C	0.350448	-1.355963	1.072296
C	-3.590539	-0.804473	-2.026638
C	-1.303742	-0.067861	-2.764024
C	1.721045	-1.523674	0.483423
C	0.426828	-1.017707	2.563012
C	-3.594928	2.705076	0.264322
C	4.000098	-2.214544	-0.020185
C	3.467182	-1.180269	-0.803420
C	-4.959726	4.268612	1.422412
C	5.291656	-2.690164	-0.205856
C	4.246603	-0.611219	-1.807694
C	-4.090069	4.652977	2.606887
C	-6.437400	4.312335	1.757955
C	6.029531	-2.094995	-1.204815
C	5.531694	-1.071680	-2.007397
H	-1.542213	1.662773	-0.685777
H	-3.007934	1.187848	-2.521586
H	-0.191214	-2.301783	0.963285
H	-4.507857	-0.533287	-1.504304
H	-3.202208	-1.715074	-1.569362
H	-3.864298	-1.044800	-3.054591
H	-1.538731	-0.286790	-3.805813
H	-0.832670	-0.959091	-2.346615
H	-0.562191	0.733899	-2.763484
H	-3.997252	0.729961	0.587458
H	0.220566	0.247096	-0.282367
H	0.916559	-1.813139	3.125609
H	-0.577614	-0.898570	2.962598
H	0.982451	-0.093913	2.720882
H	-4.753455	4.943802	0.588132
H	5.712095	-3.484572	0.395200
H	3.839325	0.183305	-2.417390
H	-4.334297	5.663250	2.937037
H	-4.255027	3.977515	3.447874
H	-3.032524	4.638021	2.348117
H	-6.678778	3.635312	2.578528
H	-7.049767	4.039972	0.898548
H	-6.718580	5.320247	2.062998
H	6.159830	-0.648077	-2.778781

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	C15	1.749203
S1	C18	1.728250
F2	C25	1.336363
O3	C11	1.216868
O4	C17	1.338799
O4	C20	1.433885
O5	C17	1.208302
N6	C17	1.354111
N6	H36	1.008189
N6	C10	1.439085
N7	H37	1.008497
N7	C12	1.441986
N7	C11	1.346807
N8	C19	1.374691
N8	C15	1.280501
C9	H28	1.094835
C9	C13	1.523607
C9	C10	1.544661
C9	C14	1.525280
C10	H27	1.093100
C10	C11	1.526090
C12	C16	1.530518
C12	H29	1.095380
C12	C15	1.501144
C13	H31	1.090457
C13	H30	1.089884
C13	H32	1.090591
C14	H33	1.090172
C14	H35	1.092116
C14	H34	1.091068
C16	H40	1.089511
C16	H39	1.087551
C16	H38	1.090442
C18	C19	1.402562
C18	C21	1.388816
C19	C22	1.392796
C20	H41	1.092910
C20	C24	1.515923
C20	C23	1.518888
C21	H42	1.081259
C21	C25	1.377173
C22	H43	1.081144
C22	C26	1.379625
C23	H45	1.091201
C23	H46	1.088847
C23	H44	1.090549
C24	H49	1.089954
C24	H48	1.089842
C24	H47	1.090854
C25	C26	1.392535
C26	H50	1.081216

Total SCF energy

	Value	Units
Total Energy	-1588.55107183	Eh
Nuclear Repulsion	2472.38079129	Eh
Electronic Energy	-4060.93186312	Eh
One Electron Energy	-7088.03073075	Eh
Two Electron Energy	3027.09886763	Eh
Potential Energy	-3171.41261040	Eh
Kinetic Energy	1582.86153858	Eh
Virial Ratio	2.00359446
Dispersion correction	-0.023992184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.76702	48.24987	0.48285
y	23.86502	-24.14995	-0.28493
z	2.86483	-2.74163	0.12320
μ [Debye]			1.45907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55107183	Eh
Final Single Point Energy	-1588.57506401
Nuclear Repulsion	2472.38079129	Eh
Dispersion correction	-0.023992184	Eh

Report data

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