benthiavalicarb_CONF353_water

Title:	benthiavalicarb_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399272
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_CONF353_water
S	2.279571	-0.487073	0.272381
F	7.409140	-0.690310	-0.104634
O	-1.246346	-0.228761	-1.505527
O	-4.931804	2.280643	-0.650428
O	-4.454251	1.521863	1.422351
N	-2.907384	1.511984	-0.246370
N	-0.542991	-1.093853	0.463637
N	2.460166	-2.972204	-0.397024
C	-0.761819	1.995264	0.922155
C	-1.824062	0.949825	0.515334
C	-1.188948	-0.181603	-0.284494
C	0.120601	-2.261358	-0.069414
C	-1.370500	3.044369	1.844434
C	-0.091723	2.652870	-0.277902
C	1.610976	-2.059408	-0.099246
C	-0.253443	-3.504651	0.725528
C	-4.124216	1.751911	0.271052
C	3.857685	-1.133610	-0.008431
C	3.746908	-2.488595	-0.356426
C	-6.311230	2.529902	-0.303476
C	5.088636	-0.494126	0.084138
C	4.899781	-3.225810	-0.620620
C	-7.112781	1.246198	-0.388064
C	-6.807060	3.579754	-1.273622
C	6.198200	-1.262705	-0.184954
C	6.130715	-2.608510	-0.534278
H	-2.240359	0.527719	1.431781
H	0.001463	1.455927	1.492604
H	-0.209147	-2.390281	-1.102376
H	-0.597082	3.728136	2.196572
H	-1.835430	2.592613	2.721759
H	-2.124368	3.645093	1.332440
H	0.431504	1.939969	-0.916858
H	0.647774	3.380094	0.060261
H	-0.813106	3.190725	-0.896849
H	-2.739454	1.739033	-1.215510
H	-0.593616	-1.011620	1.470604
H	0.234947	-4.383987	0.312007
H	-1.329763	-3.663852	0.680980
H	0.042502	-3.407625	1.770578
H	-6.355823	2.930640	0.711475
H	5.183286	0.549812	0.352956
H	4.827203	-4.271297	-0.888281
H	-6.755039	0.489581	0.309879
H	-8.155518	1.449988	-0.143477
H	-7.081049	0.829721	-1.396090
H	-6.780734	3.220151	-2.303395
H	-6.218606	4.495204	-1.209487
H	-7.839696	3.833257	-1.035644
H	7.040001	-3.159866	-0.733263

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	1.728383
S1	C15	1.748532
F2	C25	1.341813
O3	C11	1.223291
O4	C17	1.334497
O4	C20	1.444064
O5	C17	1.219563
N6	C17	1.343864
N6	H36	1.009447
N6	C10	1.438681
N7	H37	1.011587
N7	C12	1.444841
N7	C11	1.345050
N8	C19	1.375220
N8	C15	1.281792
C9	C13	1.523717
C9	C10	1.544929
C9	H28	1.094941
C9	C14	1.523683
C10	H27	1.091491
C10	C11	1.524213
C12	C15	1.504291
C12	C16	1.522373
C12	H29	1.091955
C13	H30	1.090740
C13	H31	1.090845
C13	H32	1.091478
C14	H34	1.090901
C14	H33	1.090990
C14	H35	1.092143
C16	H40	1.090471
C16	H38	1.087546
C16	H39	1.088942
C18	C21	1.390233
C18	C19	1.403338
C19	C22	1.393700
C20	H41	1.092110
C20	C24	1.513017
C20	C23	1.515762
C21	C25	1.376320
C21	H42	1.082141
C22	C26	1.379751
C22	H43	1.081644
C23	H45	1.090254
C23	H46	1.091135
C23	H44	1.089758
C24	H48	1.090156
C24	H49	1.089603
C24	H47	1.091073
C25	C26	1.392039
C26	H50	1.081845

Solvation input


CPCM Dielectric	-0.04798631Eh
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	-1588.57306250	Eh
Nuclear Repulsion	2501.68237689	Eh
Electronic Energy	-4090.25543939	Eh
One Electron Energy	-7146.92028937	Eh
Two Electron Energy	3056.66484998	Eh
Potential Energy	-3171.37299368	Eh
Kinetic Energy	1582.79993119	Eh
Virial Ratio	2.00364742
Dispersion correction	-0.024788791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13090	48.10485	-0.02605
y	17.71133	-17.60296	0.10837
z	3.17444	-2.19530	0.97914
μ [Debye]			2.50484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5730625	Eh
Final Single Point Energy	-1588.59785129
CPCM Dielectric	-0.04798631	Eh
Nuclear Repulsion	2501.68237689	Eh
Dispersion correction	-0.024788791	Eh

Report data

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