benthiavalicarb_CONF554_gas

Title:	benthiavalicarb_CONF554_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399447
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_CONF554_gas
S	2.802962	-2.977933	1.020965
F	7.296766	-2.775815	-1.470666
O	-2.303928	-0.874221	1.140498
O	-4.618970	2.874601	1.157763
O	-2.767955	3.618403	0.099313
N	-3.325919	1.410900	0.132275
N	-0.243352	-0.417398	0.350541
N	2.260646	-0.940221	-0.458581
C	-2.253902	0.470941	-1.903927
C	-2.096872	0.930169	-0.437482
C	-1.570348	-0.204445	0.438503
C	0.414338	-1.477031	1.074450
C	-2.667075	1.645368	-2.783107
C	-3.233843	-0.687245	-2.052501
C	1.767079	-1.686236	0.457663
C	0.545046	-1.169750	2.568943
C	-3.503065	2.721001	0.436324
C	4.014223	-2.443191	-0.089869
C	3.532559	-1.334167	-0.800420
C	-4.988457	4.200035	1.561130
C	5.287274	-2.957157	-0.298992
C	4.344449	-0.728997	-1.756789
C	-5.838342	4.041352	2.806287
C	-5.729547	4.905923	0.440466
C	6.059925	-2.322814	-1.246205
C	5.612085	-1.226220	-1.978568
H	-1.379482	1.755501	-0.423388
H	-1.266492	0.129220	-2.234992
H	-0.169184	-2.396872	0.960543
H	-2.685253	1.347838	-3.832302
H	-1.984968	2.489495	-2.683825
H	-3.666117	1.997017	-2.524592
H	-3.326186	-0.971559	-3.101370
H	-4.229137	-0.405246	-1.705506
H	-2.926498	-1.574932	-1.499306
H	-3.891283	0.729751	0.616761
H	0.333510	0.152191	-0.249988
H	-0.440598	-1.012485	3.000162
H	1.147962	-0.275910	2.725460
H	1.014352	-1.997197	3.101899
H	-4.084557	4.763301	1.806321
H	5.669394	-3.807429	0.248640
H	3.977201	0.123795	-2.310591
H	-6.134277	5.021342	3.181436
H	-6.747038	3.474459	2.598655
H	-5.291035	3.531417	3.598925
H	-5.099212	5.027433	-0.438939
H	-6.038066	5.900088	0.766034
H	-6.626817	4.354265	0.155817
H	6.265176	-0.774505	-2.712228

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	1.748955
S1	C18	1.728310
F2	C25	1.336177
O3	C11	1.216362
O4	C17	1.337651
O4	C20	1.433876
O5	C17	1.208012
N6	C17	1.356536
N6	H36	1.009122
N6	C10	1.437457
N7	H37	1.008879
N7	C11	1.346850
N7	C12	1.442020
N8	C19	1.374704
N8	C15	1.280488
C9	C13	1.524122
C9	C14	1.524386
C9	C10	1.544671
C9	H28	1.096064
C10	H27	1.093627
C10	C11	1.527065
C12	C16	1.531344
C12	H29	1.095253
C12	C15	1.501366
C13	H31	1.089806
C13	H30	1.090718
C13	H32	1.090216
C14	H34	1.091118
C14	H33	1.090636
C14	H35	1.090171
C16	H39	1.089475
C16	H38	1.087279
C16	H40	1.090394
C18	C19	1.402433
C18	C21	1.388723
C19	C22	1.392852
C20	C23	1.515883
C20	H41	1.092896
C20	C24	1.517689
C21	H42	1.081147
C21	C25	1.377168
C22	H43	1.081121
C22	C26	1.379608
C23	H46	1.089887
C23	H44	1.090273
C23	H45	1.090966
C24	H47	1.088779
C24	H48	1.090662
C24	H49	1.091075
C25	C26	1.392636
C26	H50	1.081125

Total SCF energy

	Value	Units
Total Energy	-1588.55238250	Eh
Nuclear Repulsion	2459.17239725	Eh
Electronic Energy	-4047.72477975	Eh
One Electron Energy	-7061.64791518	Eh
Two Electron Energy	3013.92313543	Eh
Potential Energy	-3171.41605189	Eh
Kinetic Energy	1582.86366939	Eh
Virial Ratio	2.00359394
Dispersion correction	-0.023682885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.82769	52.29875	0.47106
y	28.48154	-28.83013	-0.34859
z	0.48738	-0.46012	0.02726
μ [Debye]			1.49114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5523825	Eh
Final Single Point Energy	-1588.57606538
Nuclear Repulsion	2459.17239725	Eh
Dispersion correction	-0.023682885	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License