benthiavalicarb_CONF397_water

Title:	benthiavalicarb_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399268
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_CONF397_water
S	2.542105	-2.078127	-2.118976
F	6.985838	-1.472535	0.401488
O	-0.417728	0.489592	-1.212265
O	-3.566099	3.557845	0.008190
O	-4.635798	1.628353	0.493080
N	-2.380566	1.710822	0.204322
N	-1.135500	-1.562370	-0.637737
N	1.548094	-1.920784	0.253684
C	-1.546911	0.126521	1.935521
C	-2.105361	0.331186	0.508385
C	-1.143084	-0.226844	-0.532500
C	-0.189053	-2.257487	-1.475844
C	-2.583197	0.517951	2.981180
C	-0.238606	0.872614	2.166580
C	1.218379	-2.061762	-0.976509
C	-0.527775	-3.742139	-1.523294
C	-3.611753	2.247093	0.256607
C	3.639499	-1.869539	-0.800872
C	2.910769	-1.797141	0.395824
C	-4.802187	4.304257	-0.028259
C	5.024634	-1.765494	-0.831706
C	3.588090	-1.606987	1.598720
C	-5.478155	4.137250	-1.374178
C	-4.433308	5.744448	0.253756
C	5.648952	-1.580453	0.380734
C	4.963735	-1.496695	1.589337
H	-3.041380	-0.225875	0.433994
H	-1.356046	-0.945621	2.044352
H	-0.254616	-1.856640	-2.490751
H	-2.796759	1.588085	2.959490
H	-2.213945	0.284366	3.980716
H	-3.522344	-0.019373	2.842531
H	-0.367119	1.952429	2.070918
H	0.550135	0.566681	1.478897
H	0.125096	0.680841	3.176692
H	-1.596277	2.320640	0.024882
H	-1.707941	-2.110910	-0.011868
H	-0.477910	-4.188733	-0.530107
H	0.170306	-4.271129	-2.169903
H	-1.530198	-3.888106	-1.924528
H	-5.458896	3.942555	0.765860
H	5.592242	-1.821498	-1.751008
H	3.037818	-1.545205	2.527904
H	-6.392588	4.730264	-1.399632
H	-4.832714	4.483850	-2.182838
H	-5.754107	3.101660	-1.571057
H	-5.337262	6.352845	0.269754
H	-3.772930	6.148824	-0.515063
H	-3.945148	5.851293	1.222691
H	5.512104	-1.346870	2.509683

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	1.748642
S1	C18	1.727768
F2	C25	1.341395
O3	C11	1.225358
O4	C17	1.334866
O4	C20	1.444428
O5	C17	1.219601
N6	C17	1.343928
N6	C10	1.439301
N6	H36	1.009547
N7	C11	1.339687
N7	C12	1.442696
N7	H37	1.010097
N8	C15	1.281390
N8	C19	1.375636
C9	C13	1.523322
C9	H28	1.094423
C9	C10	1.546115
C9	C14	1.523714
C10	C11	1.523422
C10	H27	1.091780
C12	C15	1.506157
C12	H29	1.093167
C12	C16	1.523541
C13	H31	1.090863
C13	H30	1.091451
C13	H32	1.090843
C14	H35	1.090588
C14	H33	1.091635
C14	H34	1.090236
C16	H39	1.088692
C16	H38	1.090116
C16	H40	1.089563
C18	C19	1.402986
C18	C21	1.389379
C19	C22	1.393514
C20	C23	1.515362
C20	C24	1.513193
C20	H41	1.092117
C21	H42	1.081865
C21	C25	1.376235
C22	C26	1.380091
C22	H43	1.081665
C23	H45	1.091172
C23	H44	1.090184
C23	H46	1.089659
C24	H49	1.090207
C24	H47	1.089741
C24	H48	1.091193
C25	C26	1.391855
C26	H50	1.081755

Solvation input


CPCM Dielectric	-0.04942979Eh
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	-1588.57317917	Eh
Nuclear Repulsion	2523.88038233	Eh
Electronic Energy	-4112.45356149	Eh
One Electron Energy	-7192.53113394	Eh
Two Electron Energy	3080.07757245	Eh
Potential Energy	-3171.37190305	Eh
Kinetic Energy	1582.79872388	Eh
Virial Ratio	2.00364826
Dispersion correction	-0.025406972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.36237	44.12120	-0.24118
y	20.63554	-21.87546	-1.23992
z	11.16645	-10.85558	0.31088
μ [Debye]			3.30651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57317917	Eh
Final Single Point Energy	-1588.59858614
CPCM Dielectric	-0.04942979	Eh
Nuclear Repulsion	2523.88038233	Eh
Dispersion correction	-0.025406972	Eh

Report data

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