benthiavalicarb_CONF608_water

Title:	benthiavalicarb_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399257
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_CONF608_water
S	2.127576	-0.976261	-1.457808
F	7.071034	-0.604185	-0.081341
O	-1.022355	-0.003844	-1.597887
O	-4.454089	2.769305	-0.477233
O	-4.510513	1.320381	1.254653
N	-2.678758	1.527457	-0.078211
N	-0.856940	-1.561861	0.028416
N	2.132698	-2.900398	0.256960
C	-0.782722	1.197748	1.503753
C	-1.857397	0.557430	0.595582
C	-1.212451	-0.356631	-0.439980
C	-0.102826	-2.536705	-0.738838
C	-1.436411	1.986849	2.631180
C	0.199261	2.070334	0.732036
C	1.368689	-2.273306	-0.560323
C	-0.488512	-3.944907	-0.326114
C	-3.926912	1.833380	0.314591
C	3.610166	-1.320940	-0.642153
C	3.410361	-2.391453	0.242274
C	-5.795499	3.234081	-0.210328
C	4.843404	-0.693713	-0.775785
C	4.474122	-2.847774	1.019216
C	-6.320453	3.779649	-1.520565
C	-5.780575	4.281128	0.884660
C	5.862420	-1.178371	0.011946
C	5.705455	-2.236548	0.903025
H	-2.505196	-0.050746	1.229262
H	-0.226821	0.370061	1.955152
H	-0.357726	-2.400750	-1.790518
H	-1.976201	2.857984	2.255404
H	-0.675970	2.352013	3.322675
H	-2.135358	1.374702	3.202559
H	0.764285	1.510149	-0.014022
H	0.924972	2.510701	1.416953
H	-0.304904	2.894777	0.223863
H	-2.286879	2.011868	-0.872141
H	-0.986683	-1.757215	1.012030
H	-0.297855	-4.124976	0.730975
H	0.072240	-4.677249	-0.904014
H	-1.548177	-4.105228	-0.518364
H	-6.411236	2.385377	0.095125
H	5.005831	0.131633	-1.456206
H	4.331955	-3.671324	1.705820
H	-6.318884	3.017864	-2.300775
H	-7.348823	4.114617	-1.387580
H	-5.733583	4.632476	-1.865439
H	-5.395144	3.887320	1.824886
H	-6.796542	4.631596	1.068011
H	-5.176582	5.142867	0.595890
H	6.546570	-2.570407	1.495857

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	1.726896
S1	C15	1.750347
F2	C25	1.341320
O3	C11	1.225293
O4	C20	1.444519
O4	C17	1.334487
O5	C17	1.219621
N6	H36	1.009231
N6	C10	1.438605
N6	C17	1.343790
N7	C11	1.341030
N7	H37	1.011184
N7	C12	1.451788
N8	C15	1.282539
N8	C19	1.375378
C9	H28	1.094465
C9	C14	1.523563
C9	C10	1.545868
C9	C13	1.523510
C10	H27	1.091362
C10	C11	1.524418
C12	H29	1.090637
C12	C16	1.517276
C12	C15	1.505524
C13	H32	1.090745
C13	H30	1.091539
C13	H31	1.090771
C14	H34	1.090730
C14	H35	1.091846
C14	H33	1.090716
C16	H39	1.088456
C16	H38	1.089134
C16	H40	1.088831
C18	C21	1.390017
C18	C19	1.402901
C19	C22	1.394079
C20	H41	1.092123
C20	C23	1.513255
C20	C24	1.515100
C21	C25	1.376157
C21	H42	1.081920
C22	C26	1.379594
C22	H43	1.081606
C23	H45	1.089694
C23	H44	1.090434
C23	H46	1.091178
C24	H47	1.089801
C24	H48	1.090245
C24	H49	1.091233
C25	C26	1.392264
C26	H50	1.081844

Solvation input


CPCM Dielectric	-0.04586859Eh
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	-1588.57226198	Eh
Nuclear Repulsion	2519.65314600	Eh
Electronic Energy	-4108.22540798	Eh
One Electron Energy	-7183.23443966	Eh
Two Electron Energy	3075.00903169	Eh
Potential Energy	-3171.37271551	Eh
Kinetic Energy	1582.80045353	Eh
Virial Ratio	2.00364658
Dispersion correction	-0.025008197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.50047	43.61109	0.11063
y	20.28676	-20.58479	-0.29803
z	10.66936	-10.03332	0.63604
μ [Debye]			1.80737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57226198	Eh
Final Single Point Energy	-1588.59727018
CPCM Dielectric	-0.04586859	Eh
Nuclear Repulsion	2519.653146	Eh
Dispersion correction	-0.025008197	Eh

Report data

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