benthiavalicarb_CONF358_water

Title:	benthiavalicarb_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399271
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_CONF358_water
S	2.294896	-0.443892	0.165708
F	7.423897	-0.706083	-0.199147
O	-1.374645	-0.298019	-1.488153
O	-4.980734	2.272266	-0.578437
O	-4.391970	1.631095	1.504995
N	-2.933651	1.533722	-0.238952
N	-0.519028	-1.032646	0.473831
N	2.461644	-2.980000	-0.278830
C	-0.725574	2.055959	0.789783
C	-1.814733	1.002108	0.492376
C	-1.227674	-0.173523	-0.280431
C	0.124583	-2.223425	-0.031946
C	-1.281376	3.163623	1.675632
C	-0.099981	2.633734	-0.473461
C	1.617579	-2.039029	-0.065098
C	-0.270859	-3.447335	0.781983
C	-4.123367	1.799060	0.327055
C	3.869388	-1.121083	-0.055281
C	3.751230	-2.500740	-0.281828
C	-6.358412	2.477133	-0.194296
C	5.104053	-0.482059	-0.020954
C	4.900084	-3.263862	-0.483296
C	-7.095960	1.153576	-0.161239
C	-6.940325	3.430227	-1.215448
C	6.209436	-1.276414	-0.224725
C	6.134143	-2.647396	-0.455070
H	-2.185236	0.630351	1.449555
H	0.056114	1.541226	1.357850
H	-0.205112	-2.363965	-1.063475
H	-0.483309	3.849565	1.961691
H	-1.719660	2.767130	2.592190
H	-2.043835	3.750480	1.160690
H	0.659645	3.369478	-0.208414
H	-0.840049	3.143796	-1.092742
H	0.388795	1.878719	-1.089833
H	-2.816494	1.710209	-1.225574
H	-0.509422	-0.894755	1.476062
H	-1.349849	-3.587588	0.737818
H	0.024513	-3.338977	1.825906
H	0.201751	-4.342265	0.383445
H	-6.386697	2.945949	0.791855
H	5.203946	0.581031	0.154684
H	4.822208	-4.328144	-0.659416
H	-7.069229	0.665915	-1.136980
H	-6.683838	0.469008	0.579294
H	-8.141045	1.324920	0.098087
H	-7.977803	3.644113	-0.959707
H	-6.925724	3.000990	-2.218457
H	-6.402115	4.378063	-1.234377
H	7.039755	-3.218682	-0.608722

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	1.728134
S1	C15	1.748283
F2	C25	1.341956
O3	C11	1.222985
O4	C17	1.333761
O4	C20	1.444829
O5	C17	1.219796
N6	C17	1.343947
N6	H36	1.009107
N6	C10	1.438552
N7	H37	1.011718
N7	C12	1.444991
N7	C11	1.345059
N8	C15	1.282012
N8	C19	1.375766
C9	C13	1.523340
C9	C10	1.544448
C9	H28	1.094845
C9	C14	1.523475
C10	H27	1.091635
C10	C11	1.524460
C12	C15	1.504705
C12	C16	1.522107
C12	H29	1.092018
C13	H31	1.090586
C13	H32	1.091288
C13	H30	1.090531
C14	H33	1.090230
C14	H35	1.090350
C14	H34	1.091500
C16	H39	1.090303
C16	H40	1.087701
C16	H38	1.088963
C18	C21	1.390657
C18	C19	1.403117
C19	C22	1.393847
C20	H41	1.092283
C20	C24	1.513196
C20	C23	1.515544
C21	C25	1.376370
C21	H42	1.082122
C22	C26	1.379757
C22	H43	1.081563
C23	H46	1.090326
C23	H44	1.091145
C23	H45	1.089434
C24	H49	1.090147
C24	H47	1.089730
C24	H48	1.091093
C25	C26	1.392235
C26	H50	1.081716

Solvation input


CPCM Dielectric	-0.04770641Eh
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	-1588.57270981	Eh
Nuclear Repulsion	2500.57342116	Eh
Electronic Energy	-4089.14613096	Eh
One Electron Energy	-7144.65350372	Eh
Two Electron Energy	3055.50737276	Eh
Potential Energy	-3171.37584291	Eh
Kinetic Energy	1582.80313310	Eh
Virial Ratio	2.00364516
Dispersion correction	-0.024793907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13416	48.17814	0.04398
y	17.45160	-17.30648	0.14512
z	3.25047	-2.37289	0.87758
μ [Debye]			2.26369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57270981	Eh
Final Single Point Energy	-1588.59750371
CPCM Dielectric	-0.04770641	Eh
Nuclear Repulsion	2500.57342116	Eh
Dispersion correction	-0.024793907	Eh

Report data

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