benthiavalicarb_CONF767_water

Title:	benthiavalicarb_CONF767_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399236
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_CONF767_water
S	1.325364	-0.350305	-0.487442
F	6.363046	0.332106	-1.300943
O	-1.899309	-2.123582	-1.572148
O	-1.973981	2.803079	0.820295
O	-1.276578	1.978247	-1.165454
N	-2.879130	0.937910	0.056636
N	-1.269936	-1.243846	0.413888
N	2.146098	-2.468966	0.737275
C	-4.468694	-0.765015	-0.758650
C	-3.054271	-0.159968	-0.858635
C	-2.010616	-1.264815	-0.705261
C	-0.310785	-2.264265	0.767689
C	-5.529686	0.292175	-1.037732
C	-4.733708	-1.475579	0.564615
C	1.084388	-1.822094	0.422099
C	-0.429185	-2.621420	2.243052
C	-1.981439	1.918759	-0.174692
C	3.027342	-0.650348	-0.444755
C	3.271669	-1.835651	0.265911
C	-1.143690	3.980675	0.704073
C	4.057471	0.108579	-0.989335
C	4.583802	-2.272066	0.442435
C	-0.835531	4.424127	2.117328
C	-1.871626	5.044367	-0.092161
C	5.334879	-0.364504	-0.792570
C	5.619076	-1.531597	-0.089327
H	-2.938945	0.217250	-1.877758
H	-4.522551	-1.509804	-1.556081
H	-0.525265	-3.152921	0.169582
H	-6.512318	-0.174489	-1.113102
H	-5.338888	0.816088	-1.975661
H	-5.584528	1.036835	-0.242118
H	-5.745577	-1.881533	0.568386
H	-4.657024	-0.803820	1.422302
H	-4.054654	-2.312410	0.731936
H	-3.428480	0.970128	0.903767
H	-1.441830	-0.517421	1.095126
H	0.287154	-3.396032	2.506405
H	-1.428813	-2.998370	2.454700
H	-0.241989	-1.752218	2.874539
H	-0.212072	3.711142	0.202531
H	3.877541	1.022932	-1.539457
H	4.785399	-3.182271	0.990925
H	-0.313225	3.646991	2.675945
H	-0.189445	5.301047	2.088018
H	-1.741801	4.695018	2.661289
H	-2.094699	4.714757	-1.107067
H	-1.249191	5.936331	-0.165586
H	-2.806650	5.326993	0.393992
H	6.645906	-1.848828	0.033997

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	1.728750
S1	C15	1.746853
F2	C25	1.341952
O3	C11	1.225301
O4	C17	1.331194
O4	C20	1.445553
O5	C17	1.217365
N6	H36	1.010175
N6	C17	1.349602
N6	C10	1.440046
N7	C12	1.444438
N7	C11	1.342215
N7	H37	1.010607
N8	C19	1.374839
N8	C15	1.282578
C9	C14	1.525177
C9	C10	1.541646
C9	H28	1.092478
C9	C13	1.523562
C10	H27	1.092797
C10	C11	1.527556
C12	C16	1.522588
C12	H29	1.092448
C12	C15	1.503814
C13	H31	1.091146
C13	H32	1.091113
C13	H30	1.090423
C14	H35	1.090595
C14	H34	1.092139
C14	H33	1.090271
C16	H40	1.090564
C16	H38	1.087437
C16	H39	1.089102
C18	C21	1.390577
C18	C19	1.403455
C19	C22	1.394027
C20	C23	1.512912
C20	H41	1.091835
C20	C24	1.515031
C21	C25	1.376334
C21	H42	1.082151
C22	C26	1.379441
C22	H43	1.081645
C23	H44	1.090320
C23	H45	1.089621
C23	H46	1.091147
C24	H49	1.091097
C24	H47	1.090155
C24	H48	1.090145
C25	C26	1.391914
C26	H50	1.081769

Solvation input


CPCM Dielectric	-0.05303720Eh
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	-1588.57288943	Eh
Nuclear Repulsion	2592.86365828	Eh
Electronic Energy	-4181.43654772	Eh
One Electron Energy	-7329.59769257	Eh
Two Electron Energy	3148.16114485	Eh
Potential Energy	-3171.37140648	Eh
Kinetic Energy	1582.79851705	Eh
Virial Ratio	2.00364820
Dispersion correction	-0.025484696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.17721	42.39202	-1.78519
y	12.87121	-11.53459	1.33662
z	13.93149	-10.96572	2.96578
μ [Debye]			9.43185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57288943	Eh
Final Single Point Energy	-1588.59837413
CPCM Dielectric	-0.0530372	Eh
Nuclear Repulsion	2592.86365828	Eh
Dispersion correction	-0.025484696	Eh

Report data

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