benthiavalicarb_CONF569_water

Title:	benthiavalicarb_CONF569_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399261
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_CONF569_water
S	2.246957	-2.617195	-0.408775
F	6.393832	0.427691	-0.380305
O	-2.529060	-2.002795	-1.801659
O	-1.488989	2.565346	0.770434
O	-1.337650	1.741616	-1.328869
N	-2.914811	1.004294	0.120057
N	-1.546025	-1.370584	0.135939
N	1.053958	-0.453427	0.319773
C	-4.798859	-0.517306	-0.348127
C	-3.391850	-0.042009	-0.749554
C	-2.433941	-1.228835	-0.854864
C	-0.503839	-2.363985	0.167439
C	-5.797635	0.629540	-0.429767
C	-4.850660	-1.196085	1.015678
C	0.838614	-1.689006	0.054936
C	-0.575707	-3.197506	1.445105
C	-1.865406	1.775755	-0.231328
C	3.208522	-1.193039	-0.223497
C	2.383658	-0.130105	0.172225
C	-0.382477	3.473388	0.571486
C	4.575156	-1.036537	-0.419627
C	2.942178	1.130142	0.379001
C	0.263783	3.657454	1.926924
C	-0.884676	4.771399	-0.022342
C	5.080242	0.225718	-0.203653
C	4.297381	1.306975	0.190097
H	-3.468508	0.355709	-1.764219
H	-5.079308	-1.256620	-1.102497
H	-0.640341	-3.022425	-0.691308
H	-5.644682	1.363694	0.363067
H	-6.815008	0.250126	-0.328297
H	-5.732222	1.150108	-1.386496
H	-4.235088	-2.095209	1.058815
H	-5.874611	-1.498633	1.238179
H	-4.534991	-0.534468	1.825606
H	-3.273597	1.069973	1.061713
H	-1.537435	-0.683325	0.875026
H	-0.466205	-2.566604	2.327568
H	0.210752	-3.951332	1.466432
H	-1.534484	-3.711329	1.499462
H	0.337759	3.016909	-0.109142
H	5.217182	-1.851852	-0.725567
H	2.319008	1.959724	0.685505
H	0.616334	2.708968	2.332774
H	1.124843	4.318282	1.831176
H	-0.424457	4.107968	2.643928
H	-1.610061	5.253622	0.634115
H	-1.346615	4.617561	-0.997558
H	-0.048511	5.457067	-0.158761
H	4.754505	2.275129	0.345013

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	C15	1.749283
S1	C18	1.728339
F2	C25	1.340715
O3	C11	1.226573
O4	C17	1.329914
O4	C20	1.445161
O5	C17	1.218314
N6	H36	1.009830
N6	C17	1.349027
N6	C10	1.441714
N7	H37	1.009281
N7	C11	1.337975
N7	C12	1.440135
N8	C19	1.376376
N8	C15	1.281861
C9	C10	1.538416
C9	H28	1.092845
C9	C14	1.524266
C9	C13	1.522982
C10	C11	1.528802
C10	H27	1.092521
C12	H29	1.090698
C12	C16	1.527204
C12	C15	1.506796
C13	H31	1.090550
C13	H32	1.091146
C13	H30	1.091312
C14	H35	1.092414
C14	H34	1.090650
C14	H33	1.090511
C16	H39	1.089599
C16	H38	1.090307
C16	H40	1.089138
C18	C21	1.389478
C18	C19	1.402435
C19	C22	1.393888
C20	C23	1.512860
C20	H41	1.091040
C20	C24	1.513165
C21	C25	1.376606
C21	H42	1.081913
C22	C26	1.379685
C22	H43	1.081893
C23	H44	1.090244
C23	H46	1.091207
C23	H45	1.089626
C24	H47	1.090715
C24	H48	1.090000
C24	H49	1.089919
C25	C26	1.391771
C26	H50	1.081796

Solvation input


CPCM Dielectric	-0.05462759Eh
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	-1588.57131440	Eh
Nuclear Repulsion	2625.21369313	Eh
Electronic Energy	-4213.78500753	Eh
One Electron Energy	-7394.60067167	Eh
Two Electron Energy	3180.81566414	Eh
Potential Energy	-3171.37791748	Eh
Kinetic Energy	1582.80660308	Eh
Virial Ratio	2.00364208
Dispersion correction	-0.027256289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.40599	40.95740	-0.44859
y	14.32914	-13.87590	0.45324
z	12.89374	-9.71009	3.18365
μ [Debye]			8.25293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5713144	Eh
Final Single Point Energy	-1588.59857069
CPCM Dielectric	-0.05462759	Eh
Nuclear Repulsion	2625.21369313	Eh
Dispersion correction	-0.027256289	Eh

Report data

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