benthiavalicarb_CONF326_water

Title:	benthiavalicarb_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399276
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_CONF326_water
S	2.268525	-0.536248	0.230646
F	7.401368	-0.719480	-0.098994
O	-1.285466	-0.278235	-1.544801
O	-4.994723	2.142616	-0.638591
O	-4.471798	1.413767	1.434387
N	-2.943654	1.436135	-0.250372
N	-0.552064	-1.160133	0.406094
N	2.464000	-3.017216	-0.449855
C	-0.792540	1.920748	0.906887
C	-1.849976	0.872211	0.495387
C	-1.214045	-0.244792	-0.324115
C	0.118599	-2.313660	-0.148461
C	-1.404232	2.959075	1.839273
C	-0.130184	2.591336	-0.289997
C	1.608592	-2.108688	-0.156668
C	-0.262177	-3.578763	0.607768
C	-4.160260	1.649414	0.279277
C	3.851522	-1.176516	-0.037328
C	3.748370	-2.530150	-0.393642
C	-6.345776	2.465072	-0.243806
C	5.078879	-0.533078	0.070949
C	4.906413	-3.261910	-0.650549
C	-7.182562	2.393298	-1.502343
C	-6.387337	3.836490	0.399813
C	6.193546	-1.296250	-0.192584
C	6.134059	-2.640386	-0.549672
H	-2.255114	0.435214	1.409843
H	-0.024400	1.381421	1.470819
H	-0.199399	-2.414296	-1.188256
H	-2.162036	3.560291	1.333817
H	-0.633435	3.643477	2.195649
H	-1.865136	2.497720	2.713594
H	0.604814	3.321422	0.050870
H	-0.856885	3.127654	-0.903508
H	0.396377	1.886526	-0.934696
H	-2.792707	1.651500	-1.224650
H	-0.588680	-1.088188	1.414514
H	-1.337741	-3.737567	0.547861
H	0.023146	-3.510496	1.657992
H	0.231576	-4.445718	0.174927
H	-6.699036	1.711561	0.462988
H	5.166705	0.509596	0.346635
H	4.840228	-4.306242	-0.924212
H	-7.131724	1.405400	-1.960803
H	-8.225487	2.590222	-1.255413
H	-6.867277	3.135014	-2.237847
H	-6.056024	4.607945	-0.297173
H	-5.767211	3.889860	1.294628
H	-7.410369	4.070286	0.695440
H	7.047467	-3.186895	-0.742944

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	1.728477
S1	C15	1.748740
F2	C25	1.341736
O3	C11	1.223231
O4	C20	1.444014
O4	C17	1.334938
O5	C17	1.219371
N6	H36	1.009150
N6	C17	1.343929
N6	C10	1.438853
N7	H37	1.011646
N7	C12	1.444972
N7	C11	1.345092
N8	C19	1.374773
N8	C15	1.281836
C9	C10	1.544970
C9	C13	1.523691
C9	H28	1.094958
C9	C14	1.523462
C10	H27	1.091482
C10	C11	1.524365
C12	C15	1.504048
C12	C16	1.522287
C12	H29	1.091982
C13	H31	1.090659
C13	H30	1.091427
C13	H32	1.090742
C14	H33	1.090614
C14	H35	1.090716
C14	H34	1.091846
C16	H39	1.090431
C16	H40	1.087545
C16	H38	1.088873
C18	C21	1.390015
C18	C19	1.403540
C19	C22	1.393749
C20	C24	1.515507
C20	C23	1.513036
C20	H41	1.091847
C21	C25	1.376359
C21	H42	1.082075
C22	C26	1.379704
C22	H43	1.081620
C23	H45	1.089700
C23	H46	1.091106
C23	H44	1.090281
C24	H49	1.090252
C24	H48	1.089999
C24	H47	1.091192
C25	C26	1.392032
C26	H50	1.081823

Solvation input


CPCM Dielectric	-0.04766080Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57303501	Eh
Nuclear Repulsion	2500.48883863	Eh
Electronic Energy	-4089.06187364	Eh
One Electron Energy	-7144.50358711	Eh
Two Electron Energy	3055.44171347	Eh
Potential Energy	-3171.37556430	Eh
Kinetic Energy	1582.80252928	Eh
Virial Ratio	2.00364575
Dispersion correction	-0.024867558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.41101	47.41559	0.00458
y	20.61580	-20.46372	0.15208
z	4.20988	-3.23421	0.97567
μ [Debye]			2.50993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57303501	Eh
Final Single Point Energy	-1588.59790257
CPCM Dielectric	-0.0476608	Eh
Nuclear Repulsion	2500.48883863	Eh
Dispersion correction	-0.024867558	Eh

Report data

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