benthiavalicarb_CONF788_water

Title:	benthiavalicarb_CONF788_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399235
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_CONF788_water
S	1.374018	-2.282421	0.757179
F	6.326024	-2.289006	2.156878
O	-0.033381	0.625107	-0.832744
O	-3.249451	3.890996	-0.410574
O	-4.558660	2.067607	-0.147168
N	-2.288557	1.927874	-0.140201
N	-1.094397	-1.354315	-0.862436
N	2.372015	-1.819174	-1.577773
C	-2.135092	0.300041	1.724077
C	-2.208300	0.527460	0.196914
C	-1.012048	-0.054214	-0.546782
C	-0.075735	-2.023642	-1.644392
C	-0.859400	0.850998	2.348192
C	-2.345764	-1.159243	2.105690
C	1.259469	-1.984609	-0.964045
C	-0.500822	-3.463319	-1.903361
C	-3.457685	2.585784	-0.223041
C	3.094305	-2.171683	0.623128
C	3.438248	-1.917750	-0.713275
C	-4.381128	4.745610	-0.680712
C	4.052229	-2.296991	1.621847
C	4.780720	-1.783507	-1.061139
C	-4.782107	4.633403	-2.138376
C	-3.945825	6.146415	-0.311572
C	5.364957	-2.164124	1.228595
C	5.748160	-1.908246	-0.084471
H	-3.114069	0.039689	-0.169563
H	-2.982906	0.865894	2.122966
H	0.048388	-1.515119	-2.604106
H	-0.683041	1.895010	2.085630
H	0.019854	0.275569	2.051850
H	-0.924671	0.799677	3.435652
H	-1.494908	-1.785977	1.836107
H	-3.235332	-1.577138	1.631249
H	-2.476898	-1.247135	3.184270
H	-1.432669	2.461962	-0.139328
H	-1.940037	-1.862991	-0.651204
H	-1.440673	-3.485244	-2.454842
H	-0.633520	-4.016522	-0.973170
H	0.251853	-3.973570	-2.500887
H	-5.214379	4.447634	-0.040960
H	3.794406	-2.492312	2.654353
H	5.059305	-1.585508	-2.087390
H	-5.628904	5.290873	-2.336344
H	-3.963776	4.935209	-2.794061
H	-5.084201	3.620886	-2.405352
H	-3.105069	6.479526	-0.921916
H	-3.660872	6.214616	0.738546
H	-4.771544	6.837853	-0.476316
H	6.797094	-1.810222	-0.330191

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	1.729052
S1	C15	1.750550
F2	C25	1.341997
O3	C11	1.225170
O4	C17	1.334956
O4	C20	1.443618
O5	C17	1.219184
N6	H36	1.008858
N6	C10	1.442653
N6	C17	1.344086
N7	C11	1.340403
N7	C12	1.448146
N7	H37	1.009196
N8	C19	1.376200
N8	C15	1.281323
C9	C14	1.522997
C9	H28	1.094573
C9	C10	1.545738
C9	C13	1.523307
C10	H27	1.092082
C10	C11	1.523958
C12	C16	1.523297
C12	C15	1.499055
C12	H29	1.093185
C13	H30	1.090872
C13	H32	1.090625
C13	H31	1.091799
C14	H34	1.091358
C14	H33	1.090608
C14	H35	1.090072
C16	H40	1.088078
C16	H39	1.090366
C16	H38	1.089923
C18	C21	1.389518
C18	C19	1.403122
C19	C22	1.393292
C20	C23	1.515968
C20	C24	1.512616
C20	H41	1.091961
C21	C25	1.376792
C21	H42	1.081985
C22	C26	1.380355
C22	H43	1.081667
C23	H44	1.090194
C23	H46	1.089829
C23	H45	1.091181
C24	H49	1.089513
C24	H48	1.090228
C24	H47	1.091033
C25	C26	1.391568
C26	H50	1.081781

Solvation input


CPCM Dielectric	-0.05086018Eh
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	-1588.57292816	Eh
Nuclear Repulsion	2534.69600877	Eh
Electronic Energy	-4123.26893693	Eh
One Electron Energy	-7213.68984998	Eh
Two Electron Energy	3090.42091305	Eh
Potential Energy	-3171.38473799	Eh
Kinetic Energy	1582.81180983	Eh
Virial Ratio	2.00363980
Dispersion correction	-0.025449368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.35863	39.26956	-1.08907
y	21.25766	-22.40998	-1.15231
z	-3.16503	3.42230	0.25727
μ [Debye]			4.08280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57292816	Eh
Final Single Point Energy	-1588.59837753
CPCM Dielectric	-0.05086018	Eh
Nuclear Repulsion	2534.69600877	Eh
Dispersion correction	-0.025449368	Eh

Report data

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