benthiavalicarb_CONF696_water

Title:	benthiavalicarb_CONF696_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399250
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_CONF696_water
S	2.322232	-2.353902	-1.288571
F	6.582201	0.138644	0.161969
O	-3.092466	-1.974637	-1.644204
O	-1.599781	2.699975	0.747741
O	-2.168331	2.053228	-1.342257
N	-2.890091	0.926148	0.488840
N	-1.411598	-1.204029	-0.349706
N	1.176349	-0.605744	0.216462
C	-4.699460	-0.744741	0.594394
C	-3.584335	-0.098539	-0.247838
C	-2.663372	-1.179778	-0.811941
C	-0.437422	-2.186715	-0.760418
C	-5.727725	0.294321	1.023125
C	-4.175468	-1.530848	1.792206
C	0.930246	-1.611407	-0.540521
C	-0.587329	-3.505645	0.000168
C	-2.208710	1.909961	-0.133556
C	3.327477	-1.191614	-0.495847
C	2.524634	-0.334966	0.271070
C	-0.833655	3.825570	0.263629
C	4.708964	-1.058023	-0.554039
C	3.121628	0.685356	1.008450
C	0.533528	3.374549	-0.210312
C	-0.743897	4.793716	1.423172
C	5.252538	-0.032742	0.186762
C	4.492707	0.835183	0.965380
H	-4.064391	0.360823	-1.115828
H	-5.198334	-1.448792	-0.075609
H	-0.568129	-2.379168	-1.828203
H	-5.331217	0.978777	1.774871
H	-6.597822	-0.197035	1.459447
H	-6.073832	0.889803	0.176704
H	-3.629917	-0.903479	2.500771
H	-3.518578	-2.350700	1.497626
H	-5.009714	-1.970358	2.339799
H	-2.860981	0.879128	1.497271
H	-1.132919	-0.544733	0.362264
H	-0.429330	-3.357079	1.068098
H	0.129535	-4.246249	-0.354469
H	-1.585328	-3.913866	-0.152884
H	-1.378303	4.295268	-0.558519
H	5.332957	-1.716149	-1.143968
H	2.515101	1.348011	1.610775
H	0.473989	2.654794	-1.026234
H	1.093335	4.236643	-0.573632
H	1.103188	2.926709	0.605268
H	-1.731339	5.110816	1.759385
H	-0.197237	5.683638	1.113003
H	-0.212928	4.354062	2.269169
H	4.980696	1.618421	1.529787

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	1.729116
S1	C15	1.745996
F2	C25	1.340892
O3	C11	1.228244
O4	C20	1.445087
O4	C17	1.331015
O5	C17	1.217832
N6	C10	1.440365
N6	H36	1.009946
N6	C17	1.348905
N7	H37	1.009571
N7	C11	1.334611
N7	C12	1.443390
N8	C19	1.376290
N8	C15	1.282555
C9	C10	1.539622
C9	C14	1.525544
C9	H28	1.092459
C9	C13	1.523414
C10	H27	1.093103
C10	C11	1.528222
C12	C15	1.499950
C12	H29	1.092835
C12	C16	1.529882
C13	H30	1.091247
C13	H32	1.091246
C13	H31	1.090356
C14	H33	1.092375
C14	H34	1.091072
C14	H35	1.090410
C16	H39	1.090026
C16	H38	1.089729
C16	H40	1.089069
C18	C19	1.402342
C18	C21	1.389151
C19	C22	1.393265
C20	C24	1.513243
C20	H41	1.092330
C20	C23	1.515661
C21	C25	1.376757
C21	H42	1.081903
C22	C26	1.379913
C22	H43	1.081565
C23	H45	1.090225
C23	H44	1.089643
C23	H46	1.090983
C24	H48	1.089497
C24	H49	1.091300
C24	H47	1.090245
C25	C26	1.391719
C26	H50	1.081735

Solvation input


CPCM Dielectric	-0.04902638Eh
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	-1588.57292550	Eh
Nuclear Repulsion	2601.85223670	Eh
Electronic Energy	-4190.42516220	Eh
One Electron Energy	-7347.29622367	Eh
Two Electron Energy	3156.87106147	Eh
Potential Energy	-3171.37237043	Eh
Kinetic Energy	1582.79944492	Eh
Virial Ratio	2.00364764
Dispersion correction	-0.026757612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.22547	39.02503	0.79957
y	11.60348	-11.23509	0.36839
z	14.18390	-11.49775	2.68615
μ [Debye]			7.18498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5729255	Eh
Final Single Point Energy	-1588.59968311
CPCM Dielectric	-0.04902638	Eh
Nuclear Repulsion	2601.8522367	Eh
Dispersion correction	-0.026757612	Eh

Report data

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