benthiavalicarb_CONF804_water

Title:	benthiavalicarb_CONF804_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399234
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_CONF804_water
S	1.077623	-0.072549	-0.296573
F	6.102629	1.027227	-0.279010
O	-2.438933	-1.651159	-1.930830
O	-1.382771	2.671451	0.633898
O	-1.518581	1.783066	-1.439465
N	-2.909338	1.120149	0.216400
N	-1.504980	-1.269560	0.096179
N	1.925020	-2.445478	0.261514
C	-4.695937	-0.563071	0.143502
C	-3.457061	0.030840	-0.558062
C	-2.413292	-1.040459	-0.870427
C	-0.536219	-2.340789	0.068638
C	-4.402945	-1.245331	1.476732
C	-5.450213	-1.512422	-0.779566
C	0.854686	-1.769843	0.057150
C	-0.745827	-3.296363	1.235668
C	-1.897861	1.859675	-0.284392
C	2.782307	-0.305996	-0.152710
C	3.043316	-1.651616	0.147841
C	-0.326895	3.580550	0.247415
C	3.800165	0.629921	-0.298516
C	4.362202	-2.075598	0.303602
C	0.477731	3.848788	1.499609
C	-0.922524	4.838808	-0.348666
C	5.085046	0.163601	-0.139735
C	5.386463	-1.162523	0.157657
H	-3.791225	0.415519	-1.523984
H	-5.346351	0.295556	0.336811
H	-0.671272	-2.885349	-0.868420
H	-3.838751	-2.170063	1.345358
H	-5.342100	-1.507357	1.964752
H	-3.851563	-0.614602	2.176867
H	-6.408345	-1.777626	-0.332636
H	-4.905191	-2.442001	-0.947720
H	-5.652883	-1.058583	-1.750305
H	-3.124344	1.187635	1.200867
H	-1.618463	-0.792096	0.980587
H	-0.641259	-2.778005	2.189391
H	-0.023273	-4.108966	1.205959
H	-1.744302	-3.728264	1.182464
H	0.312862	3.089816	-0.489372
H	3.605195	1.669486	-0.527428
H	4.578197	-3.109977	0.534533
H	-0.126515	4.325642	2.272913
H	0.900894	2.928991	1.904841
H	1.305368	4.516834	1.262752
H	-1.505861	4.629156	-1.245571
H	-0.122441	5.523643	-0.630598
H	-1.564255	5.350423	0.370507
H	6.418220	-1.467160	0.271235

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	1.726598
S1	C15	1.748035
F2	C25	1.341910
O3	C11	1.223955
O4	C17	1.329494
O4	C20	1.445927
O5	C17	1.218161
N6	H36	1.009929
N6	C17	1.349362
N6	C10	1.444433
N7	H37	1.011448
N7	C11	1.346048
N7	C12	1.444572
N8	C15	1.282132
N8	C19	1.376127
C9	H28	1.094371
C9	C10	1.542639
C9	C13	1.526049
C9	C14	1.523894
C10	H27	1.092085
C10	C11	1.527975
C12	C16	1.522832
C12	C15	1.503572
C12	H29	1.092182
C13	H32	1.091801
C13	H30	1.091194
C13	H31	1.090336
C14	H34	1.090615
C14	H35	1.090587
C14	H33	1.089998
C16	H38	1.090512
C16	H39	1.087792
C16	H40	1.089184
C18	C19	1.403264
C18	C21	1.390408
C19	C22	1.394088
C20	C23	1.512404
C20	H41	1.092229
C20	C24	1.514364
C21	C25	1.376076
C21	H42	1.082178
C22	H43	1.081630
C22	C26	1.379897
C23	H46	1.089665
C23	H45	1.090553
C23	H44	1.091101
C24	H47	1.090264
C24	H49	1.091228
C24	H48	1.090237
C25	C26	1.392084
C26	H50	1.081770

Solvation input


CPCM Dielectric	-0.05662164Eh
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	-1588.57030399	Eh
Nuclear Repulsion	2648.58469694	Eh
Electronic Energy	-4237.15500093	Eh
One Electron Energy	-7440.83582272	Eh
Two Electron Energy	3203.68082179	Eh
Potential Energy	-3171.37903248	Eh
Kinetic Energy	1582.80872850	Eh
Virial Ratio	2.00364010
Dispersion correction	-0.027409122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.34415	36.30279	-1.04136
y	3.83007	-3.03989	0.79019
z	11.38651	-7.96248	3.42403
μ [Debye]			9.31588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57030399	Eh
Final Single Point Energy	-1588.59771311
CPCM Dielectric	-0.05662164	Eh
Nuclear Repulsion	2648.58469694	Eh
Dispersion correction	-0.027409122	Eh

Report data

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