benthiavalicarb_CONF574_gas

Title:	benthiavalicarb_CONF574_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399442
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_CONF574_gas
S	2.462183	-2.864173	-0.380437
F	6.678335	0.012264	0.281092
O	-2.958439	-2.409931	-1.202521
O	-1.570917	2.734265	0.690811
O	-1.894662	2.136281	-1.463300
N	-2.685339	0.879383	0.262189
N	-1.281142	-1.393400	-0.086350
N	1.267655	-0.661911	0.213987
C	-4.754687	-0.435434	-0.056147
C	-3.324617	-0.138870	-0.532362
C	-2.508460	-1.432475	-0.638203
C	-0.334630	-2.465396	-0.251261
C	-5.638743	0.797955	-0.191256
C	-4.799908	-0.991715	1.364317
C	1.041688	-1.880524	-0.108307
C	-0.564654	-3.604938	0.742339
C	-2.039315	1.945096	-0.282750
C	3.443065	-1.482611	-0.035181
C	2.613465	-0.392066	0.263724
C	-0.787189	3.875160	0.310411
C	4.827849	-1.375126	-0.035837
C	3.184463	0.841021	0.568150
C	0.087523	4.202394	1.504537
C	-1.685089	5.033342	-0.082326
C	5.350424	-0.138346	0.271327
C	4.557857	0.966548	0.571617
H	-3.382956	0.246233	-1.554246
H	-5.134617	-1.208041	-0.727577
H	-0.433686	-2.870839	-1.264416
H	-5.310521	1.606412	0.464142
H	-6.670328	0.561981	0.072367
H	-5.638632	1.181016	-1.212613
H	-4.175152	-1.877904	1.480819
H	-5.818264	-1.280201	1.625125
H	-4.489056	-0.255386	2.110524
H	-2.782612	0.849952	1.263787
H	-0.924269	-0.522565	0.275476
H	0.141145	-4.420850	0.582328
H	-1.568746	-4.002610	0.610479
H	-0.454648	-3.252360	1.767470
H	-0.156730	3.602067	-0.539841
H	5.476861	-2.208397	-0.267348
H	2.547146	1.685091	0.794133
H	0.714901	3.354916	1.782947
H	0.742560	5.039904	1.265523
H	-0.509780	4.482891	2.373123
H	-2.345164	5.313862	0.739901
H	-2.292158	4.790594	-0.952513
H	-1.078539	5.903600	-0.335196
H	5.029552	1.911742	0.802325

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	1.729175
S1	C15	1.749122
F2	C25	1.336460
O3	C11	1.215054
O4	C17	1.337911
O4	C20	1.435470
O5	C17	1.204647
N6	H36	1.006741
N6	C17	1.360165
N6	C10	1.441120
N7	H37	1.008281
N7	C11	1.346246
N7	C12	1.439533
N8	C19	1.373497
N8	C15	1.280606
C9	C14	1.526175
C9	C10	1.536174
C9	H28	1.091827
C9	C13	1.523502
C10	H27	1.093597
C10	C11	1.533209
C12	C15	1.502252
C12	H29	1.095755
C12	C16	1.529283
C13	H31	1.090573
C13	H32	1.090828
C13	H30	1.091274
C14	H35	1.093451
C14	H34	1.090089
C14	H33	1.090515
C16	H38	1.090627
C16	H40	1.089636
C16	H39	1.087994
C18	C19	1.402451
C18	C21	1.388949
C19	C22	1.392558
C20	H41	1.093155
C20	C23	1.515962
C20	C24	1.517186
C21	C25	1.377338
C21	H42	1.081274
C22	H43	1.081525
C22	C26	1.379123
C23	H44	1.090566
C23	H46	1.090821
C23	H45	1.089782
C24	H47	1.091076
C24	H49	1.090502
C24	H48	1.088432
C25	C26	1.392526
C26	H50	1.081256

Total SCF energy

	Value	Units
Total Energy	-1588.55081117	Eh
Nuclear Repulsion	2569.85517952	Eh
Electronic Energy	-4158.40599069	Eh
One Electron Energy	-7282.82114909	Eh
Two Electron Energy	3124.41515840	Eh
Potential Energy	-3171.42256047	Eh
Kinetic Energy	1582.87174930	Eh
Virial Ratio	2.00358782
Dispersion correction	-0.025330952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.09235	43.47019	0.37785
y	18.14704	-17.68959	0.45746
z	9.12023	-7.78101	1.33922
μ [Debye]			3.72315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55081117	Eh
Final Single Point Energy	-1588.57614212
Nuclear Repulsion	2569.85517952	Eh
Dispersion correction	-0.025330952	Eh

Report data

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