benthiavalicarb_CONF37_gas

Title:	benthiavalicarb_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399463
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_CONF37_gas
S	0.921104	-0.213129	-0.358095
F	5.823611	1.129330	-1.148986
O	-1.922606	-2.264496	-1.653466
O	-1.352255	2.713874	-0.199209
O	-2.127296	1.210655	1.288252
N	-2.479610	0.975134	-0.951962
N	-1.536970	-1.489603	0.439437
N	2.004341	-2.307349	0.695751
C	-4.380151	-0.414094	-0.050670
C	-3.149065	-0.316665	-0.967082
C	-2.145928	-1.463078	-0.773238
C	-0.465342	-2.398961	0.755872
C	-5.041499	-1.778591	-0.226511
C	-5.368762	0.704210	-0.357935
C	0.870694	-1.777645	0.434558
C	-0.526734	-2.826914	2.216774
C	-1.996010	1.599735	0.144657
C	2.644287	-0.305037	-0.336834
C	3.037542	-1.507910	0.272627
C	-0.723173	3.478372	0.844916
C	3.570886	0.608748	-0.824238
C	4.394701	-1.797425	0.399086
C	-1.728493	4.421909	1.477740
C	0.437841	4.205444	0.197945
C	4.900084	0.279878	-0.683547
C	5.326963	-0.900561	-0.080322
H	-3.508504	-0.438294	-1.991320
H	-4.071347	-0.317148	0.991415
H	-0.574637	-3.277502	0.115833
H	-5.346505	-1.945177	-1.261845
H	-5.934649	-1.847078	0.394863
H	-4.385318	-2.600874	0.059638
H	-6.251598	0.614412	0.275535
H	-5.706137	0.659704	-1.396327
H	-4.944131	1.692173	-0.186023
H	-2.201831	1.350921	-1.842711
H	-1.756455	-0.759683	1.106591
H	-1.465316	-3.342897	2.415994
H	-0.456810	-1.966033	2.883479
H	0.297692	-3.497521	2.448739
H	-0.341436	2.791086	1.603277
H	3.277954	1.534139	-1.301298
H	4.702154	-2.721729	0.868420
H	-2.145313	5.106554	0.737582
H	-2.544672	3.876297	1.948947
H	-1.242613	5.019320	2.249670
H	0.099668	4.894099	-0.577301
H	1.144033	3.504356	-0.247526
H	0.974800	4.784588	0.948874
H	6.385937	-1.103109	0.002763

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	1.725763
S1	C15	1.754580
F2	C25	1.338321
O3	C11	1.211175
O4	C17	1.331905
O4	C20	1.438888
O5	C17	1.215084
N6	C10	1.455041
N6	C17	1.351506
N6	H36	1.005888
N7	H37	1.012942
N7	C11	1.357245
N7	C12	1.440642
N8	C15	1.278266
N8	C19	1.373186
C9	C10	1.537815
C9	C13	1.526484
C9	H28	1.091192
C9	C14	1.523932
C10	H27	1.092270
C10	C11	1.535618
C12	C16	1.523531
C12	C15	1.508068
C12	H29	1.092442
C13	H32	1.090231
C13	H30	1.092106
C13	H31	1.090189
C14	H35	1.089007
C14	H34	1.092731
C14	H33	1.090297
C16	H39	1.091101
C16	H40	1.087750
C16	H38	1.089433
C18	C21	1.389659
C18	C19	1.404634
C19	C22	1.393446
C20	C24	1.514978
C20	H41	1.092335
C20	C23	1.517035
C21	C25	1.376487
C21	H42	1.081547
C22	C26	1.379605
C22	H43	1.081268
C23	H46	1.090346
C23	H44	1.091014
C23	H45	1.088980
C24	H49	1.089783
C24	H48	1.090264
C24	H47	1.090694
C25	C26	1.392675
C26	H50	1.081367

Total SCF energy

	Value	Units
Total Energy	-1588.54865094	Eh
Nuclear Repulsion	2663.71320271	Eh
Electronic Energy	-4252.26185365	Eh
One Electron Energy	-7470.75476984	Eh
Two Electron Energy	3218.49291619	Eh
Potential Energy	-3171.41473392	Eh
Kinetic Energy	1582.86608298	Eh
Virial Ratio	2.00359005
Dispersion correction	-0.027373631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.44199	37.82947	-0.61252
y	9.58521	-8.44664	1.13857
z	10.68651	-10.17961	0.50690
μ [Debye]			3.52979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54865094	Eh
Final Single Point Energy	-1588.57602457
Nuclear Repulsion	2663.71320271	Eh
Dispersion correction	-0.027373631	Eh

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