benthiavalicarb_CONF31_gas

Title:	benthiavalicarb_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399475
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_CONF31_gas
S	0.905919	-0.274043	-0.441018
F	5.801095	1.157790	-1.107592
O	-2.000954	-2.286578	-1.673962
O	-1.237188	2.643149	-0.248871
O	-2.042710	1.190764	1.272392
N	-2.461480	0.952243	-0.956228
N	-1.546602	-1.533990	0.414565
N	1.997101	-2.296811	0.735788
C	-4.372499	-0.377907	0.010826
C	-3.169317	-0.319254	-0.944290
C	-2.188190	-1.489802	-0.781188
C	-0.471839	-2.452423	0.694717
C	-5.078344	-1.722945	-0.138019
C	-5.336692	0.768058	-0.271676
C	0.861454	-1.806381	0.412495
C	-0.541408	-2.961779	2.128496
C	-1.921993	1.563430	0.122491
C	2.628423	-0.323167	-0.355753
C	3.026465	-1.489975	0.317385
C	-0.544700	3.387072	0.769474
C	3.550997	0.593335	-0.845535
C	4.384307	-1.739719	0.505840
C	-1.487687	4.379664	1.423003
C	0.627107	4.057409	0.081937
C	4.881232	0.304355	-0.641807
C	5.312761	-0.839598	0.025021
H	-3.565270	-0.433362	-1.955852
H	-4.029240	-0.285569	1.042421
H	-0.574961	-3.294682	0.006329
H	-5.423930	-1.882361	-1.161578
H	-5.950922	-1.765007	0.514030
H	-4.436084	-2.562984	0.127437
H	-6.201469	0.708129	0.389635
H	-5.707366	0.728446	-1.298843
H	-4.877156	1.743518	-0.119291
H	-2.186464	1.305646	-1.856934
H	-1.736037	-0.803770	1.090207
H	-1.477157	-3.495700	2.288455
H	-0.486297	-2.139302	2.842906
H	0.286567	-3.636940	2.332069
H	-0.171309	2.689242	1.522320
H	3.254933	1.490804	-1.371491
H	4.695502	-2.636452	1.023719
H	-1.896587	5.075087	0.688499
H	-2.312014	3.875585	1.925219
H	-0.952206	4.962547	2.172970
H	0.296017	4.753724	-0.689576
H	1.288534	3.322577	-0.377730
H	1.211599	4.618244	0.810838
H	6.372280	-1.011762	0.155612

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	1.725313
S1	C15	1.754572
F2	C25	1.338452
O3	C11	1.211179
O4	C17	1.331413
O4	C20	1.438745
O5	C17	1.214794
N6	C17	1.352121
N6	H36	1.005882
N6	C10	1.455294
N7	H37	1.012719
N7	C11	1.357723
N7	C12	1.441222
N8	C15	1.278567
N8	C19	1.373184
C9	H28	1.091119
C9	C10	1.537314
C9	C13	1.526270
C9	C14	1.524044
C10	C11	1.536032
C10	H27	1.092272
C12	C16	1.523156
C12	C15	1.508207
C12	H29	1.092663
C13	H30	1.092024
C13	H31	1.090105
C13	H32	1.090243
C14	H35	1.088998
C14	H34	1.092722
C14	H33	1.090304
C16	H40	1.087578
C16	H39	1.090820
C16	H38	1.089167
C18	C21	1.389606
C18	C19	1.404633
C19	C22	1.393421
C20	C24	1.514989
C20	H41	1.092321
C20	C23	1.517090
C21	C25	1.376423
C21	H42	1.081543
C22	C26	1.379649
C22	H43	1.081282
C23	H46	1.090387
C23	H44	1.091013
C23	H45	1.088959
C24	H49	1.089708
C24	H48	1.090302
C24	H47	1.090737
C25	C26	1.392661
C26	H50	1.081330

Total SCF energy

	Value	Units
Total Energy	-1588.54837600	Eh
Nuclear Repulsion	2671.44587018	Eh
Electronic Energy	-4259.99424617	Eh
One Electron Energy	-7486.18931389	Eh
Two Electron Energy	3226.19506771	Eh
Potential Energy	-3171.41625601	Eh
Kinetic Energy	1582.86788001	Eh
Virial Ratio	2.00358874
Dispersion correction	-0.027614391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.57241	37.03339	-0.53902
y	9.37378	-8.27590	1.09787
z	10.64887	-10.16612	0.48275
μ [Debye]			3.34216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.548376	Eh
Final Single Point Energy	-1588.57599039
Nuclear Repulsion	2671.44587018	Eh
Dispersion correction	-0.027614391	Eh

Report data

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