benthiavalicarb_CONF237_water

Title:	benthiavalicarb_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399280
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_CONF237_water
S	2.530743	-2.511172	-2.005390
F	7.127827	-1.658281	0.148563
O	-0.658844	0.497881	-1.489777
O	-4.082770	3.300713	-0.098435
O	-4.518268	1.449509	1.118843
N	-2.513752	1.763133	0.090450
N	-1.034910	-1.450582	-0.418100
N	1.672232	-1.600264	0.246938
C	-0.906407	0.852248	1.767825
C	-1.872529	0.575311	0.592511
C	-1.135032	-0.118554	-0.544287
C	-0.177803	-2.246846	-1.260298
C	-1.672288	1.360833	2.982838
C	0.219372	1.812201	1.402948
C	1.268769	-2.050622	-0.882819
C	-0.560393	-3.718538	-1.148295
C	-3.765602	2.117233	0.429937
C	3.706325	-2.044390	-0.826834
C	3.045933	-1.576306	0.318468
C	-5.412673	3.824469	0.114371
C	5.092547	-2.085004	-0.915994
C	3.792693	-1.133723	1.408524
C	-6.396580	3.178471	-0.840991
C	-5.311437	5.319956	-0.093385
C	5.787181	-1.638343	0.185655
C	5.170464	-1.165676	1.340271
H	-2.652002	-0.095272	0.958386
H	-0.463737	-0.112737	2.033193
H	-0.315484	-1.929904	-2.296230
H	-0.997883	1.460306	3.834449
H	-2.471825	0.678597	3.274138
H	-2.111279	2.344041	2.803455
H	0.845347	1.444286	0.590354
H	0.869634	1.964127	2.265179
H	-0.165097	2.792267	1.113455
H	-1.957204	2.412123	-0.446337
H	-1.368124	-1.878375	0.434926
H	0.062322	-4.331011	-1.798325
H	-1.597025	-3.860996	-1.450816
H	-0.439587	-4.077275	-0.125582
H	-5.710782	3.625784	1.146296
H	5.609407	-2.445033	-1.795684
H	3.294261	-0.769112	2.296600
H	-6.472975	2.101964	-0.690678
H	-7.388502	3.602415	-0.682286
H	-6.116322	3.364292	-1.879130
H	-4.599787	5.774534	0.596252
H	-6.284371	5.777117	0.086224
H	-5.011795	5.563500	-1.114097
H	5.772861	-0.827613	2.172790

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	1.728836
S1	C15	1.750671
F2	C25	1.341307
O3	C11	1.225030
O4	C17	1.334315
O4	C20	1.445077
O5	C17	1.219407
N6	C17	1.344532
N6	C10	1.440192
N6	H36	1.009492
N7	H37	1.010788
N7	C11	1.341733
N7	C12	1.441515
N8	C19	1.375771
N8	C15	1.281388
C9	C14	1.523819
C9	H28	1.094337
C9	C10	1.546431
C9	C13	1.523643
C10	H27	1.091386
C10	C11	1.522386
C12	H29	1.092046
C12	C16	1.524729
C12	C15	1.507834
C13	H31	1.090670
C13	H30	1.090852
C13	H32	1.091599
C14	H34	1.090580
C14	H33	1.089732
C14	H35	1.091857
C16	H38	1.088777
C16	H40	1.090517
C16	H39	1.089229
C18	C21	1.389680
C18	C19	1.402475
C19	C22	1.393468
C20	C24	1.513239
C20	H41	1.092343
C20	C23	1.515950
C21	C25	1.376827
C21	H42	1.081952
C22	H43	1.081691
C22	C26	1.379831
C23	H46	1.091241
C23	H45	1.090333
C23	H44	1.089632
C24	H47	1.090269
C24	H48	1.089888
C24	H49	1.091307
C25	C26	1.391723
C26	H50	1.081784

Solvation input


CPCM Dielectric	-0.04768297Eh
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	-1588.57221316	Eh
Nuclear Repulsion	2515.99426738	Eh
Electronic Energy	-4104.56648054	Eh
One Electron Energy	-7176.51792929	Eh
Two Electron Energy	3071.95144875	Eh
Potential Energy	-3171.36401199	Eh
Kinetic Energy	1582.79179883	Eh
Virial Ratio	2.00365204
Dispersion correction	-0.025374280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.75691	44.71614	-0.04078
y	23.32433	-24.38484	-1.06051
z	11.12218	-10.72168	0.40050
μ [Debye]			2.88327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57221316	Eh
Final Single Point Energy	-1588.59758744
CPCM Dielectric	-0.04768297	Eh
Nuclear Repulsion	2515.99426738	Eh
Dispersion correction	-0.025374280	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License