benthiavalicarb_CONF238_water

Title:	benthiavalicarb_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399279
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_CONF238_water
S	2.539967	-2.554462	-1.982350
F	7.114038	-1.593901	0.173292
O	-0.647943	0.395723	-1.534421
O	-4.128386	3.208867	-0.323112
O	-4.602378	1.374338	0.905893
N	-2.559130	1.684736	-0.043225
N	-1.051294	-1.532086	-0.437389
N	1.657874	-1.634363	0.257290
C	-1.023080	0.803120	1.711855
C	-1.937424	0.505487	0.500902
C	-1.154768	-0.204194	-0.594305
C	-0.174058	-2.341781	-1.245150
C	-1.840964	1.338683	2.880453
C	0.119744	1.753294	1.376997
C	1.266400	-2.107414	-0.867367
C	-0.531518	-3.814739	-1.079680
C	-3.824266	2.038122	0.242023
C	3.702906	-2.051405	-0.806484
C	3.030612	-1.580643	0.330836
C	-5.415356	3.798766	-0.038141
C	5.089756	-2.068997	-0.891253
C	3.766187	-1.107989	1.415801
C	-5.734814	4.714747	-1.198571
C	-5.360670	4.535731	1.284722
C	5.773122	-1.595234	0.206022
C	5.144574	-1.115764	1.351313
H	-2.730181	-0.161717	0.843522
H	-0.594790	-0.157076	2.015570
H	-0.310760	-2.065627	-2.292985
H	-1.206545	1.452588	3.760254
H	-2.656860	0.666120	3.147524
H	-2.265925	2.320132	2.661781
H	-0.248830	2.726847	1.047700
H	0.781368	1.365922	0.602713
H	0.730116	1.924666	2.264286
H	-1.981152	2.332832	-0.557299
H	-1.413197	-1.946541	0.410397
H	0.101491	-4.439567	-1.707438
H	-1.565702	-3.985438	-1.375980
H	-0.404884	-4.133338	-0.044545
H	-6.167535	3.008867	0.006732
H	5.615282	-2.432656	-1.764219
H	3.258915	-0.738596	2.296839
H	-5.013772	5.529442	-1.280966
H	-5.756642	4.171567	-2.143443
H	-6.720059	5.155486	-1.049014
H	-5.106544	3.873614	2.112480
H	-6.335485	4.972590	1.501936
H	-4.630145	5.345588	1.252945
H	5.738365	-0.753916	2.179995

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	1.728628
S1	C15	1.750718
F2	C25	1.341316
O3	C11	1.224986
O4	C20	1.444119
O4	C17	1.335107
O5	C17	1.219340
N6	C10	1.439868
N6	C17	1.344179
N6	H36	1.009138
N7	H37	1.010687
N7	C11	1.341129
N7	C12	1.441398
N8	C15	1.281360
N8	C19	1.375756
C9	C14	1.523485
C9	H28	1.094373
C9	C10	1.546292
C9	C13	1.523609
C10	H27	1.091336
C10	C11	1.521735
C12	H29	1.092203
C12	C16	1.524717
C12	C15	1.507504
C13	H32	1.091628
C13	H31	1.090575
C13	H30	1.090647
C14	H35	1.090506
C14	H34	1.089642
C14	H33	1.091828
C16	H38	1.088665
C16	H40	1.090434
C16	H39	1.089251
C18	C21	1.389550
C18	C19	1.402531
C19	C22	1.393421
C20	C24	1.515280
C20	H41	1.091663
C20	C23	1.512505
C21	C25	1.376754
C21	H42	1.081894
C22	H43	1.081667
C22	C26	1.379917
C23	H44	1.091063
C23	H46	1.089645
C23	H45	1.090094
C24	H49	1.091121
C24	H47	1.090029
C24	H48	1.090088
C25	C26	1.391638
C26	H50	1.081774

Solvation input


CPCM Dielectric	-0.04815219Eh
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	-1588.57244569	Eh
Nuclear Repulsion	2517.82528377	Eh
Electronic Energy	-4106.39772946	Eh
One Electron Energy	-7180.18266436	Eh
Two Electron Energy	3073.78493490	Eh
Potential Energy	-3171.37697362	Eh
Kinetic Energy	1582.80452794	Eh
Virial Ratio	2.00364411
Dispersion correction	-0.025561742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.90362	43.87762	-0.02600
y	24.78778	-25.78838	-1.00060
z	13.45609	-12.89565	0.56044
μ [Debye]			2.91584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57244569	Eh
Final Single Point Energy	-1588.59800743
CPCM Dielectric	-0.04815219	Eh
Nuclear Repulsion	2517.82528377	Eh
Dispersion correction	-0.025561742	Eh

Report data

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