benthiavalicarb_CONF632_gas

Title:	benthiavalicarb_CONF632_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399426
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_CONF632_gas
S	2.568153	-3.026158	-0.251636
F	7.004071	-0.458753	0.176537
O	-2.774585	-2.384962	-1.103501
O	-2.003924	3.028156	0.758409
O	-2.290807	2.578539	-1.434358
N	-2.528042	0.967196	0.161883
N	-1.066589	-1.278493	-0.135194
N	1.553082	-0.689424	0.134382
C	-4.590819	-0.288758	-0.429411
C	-3.096487	-0.045201	-0.696482
C	-2.305524	-1.355811	-0.659030
C	-0.179960	-2.413534	-0.144714
C	-5.404953	0.969305	-0.709040
C	-4.855118	-0.808035	0.980207
C	1.231770	-1.911196	-0.072220
C	-0.474262	-3.386531	0.999905
C	-2.282337	2.233696	-0.280296
C	3.656268	-1.701720	-0.030099
C	2.917666	-0.525309	0.163638
C	-1.772931	4.420892	0.493180
C	5.044865	-1.708948	-0.030720
C	3.589471	0.678448	0.360408
C	-0.983421	4.950401	1.673226
C	-3.092812	5.146960	0.306206
C	5.668274	-0.497606	0.168965
C	4.968920	0.690490	0.363267
H	-2.994147	0.325993	-1.720585
H	-4.900567	-1.062430	-1.134682
H	-0.308095	-2.951276	-1.090228
H	-5.178859	1.767258	0.000879
H	-6.471443	0.758067	-0.625723
H	-5.220679	1.357164	-1.711130
H	-4.592726	-0.072402	1.745156
H	-4.312015	-1.729920	1.188975
H	-5.915540	-1.023947	1.112119
H	-2.629732	0.848336	1.157402
H	-0.683398	-0.380664	0.120618
H	-0.334998	-2.900047	1.964962
H	0.179408	-4.258504	0.958583
H	-1.501271	-3.737415	0.924229
H	-1.176296	4.514201	-0.417460
H	5.622227	-2.610843	-0.180113
H	3.025337	1.589255	0.505655
H	-0.746999	6.002752	1.516975
H	-1.550909	4.869697	2.601214
H	-0.044091	4.411949	1.798151
H	-3.637448	4.771357	-0.558335
H	-2.912777	6.210114	0.144218
H	-3.723931	5.046279	1.190366
H	5.516234	1.611049	0.512362

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	1.749643
S1	C18	1.728354
F2	C25	1.336383
O3	C11	1.215206
O4	C20	1.436460
O4	C17	1.337007
O5	C17	1.204511
N6	C17	1.363787
N6	H36	1.007733
N6	C10	1.443907
N7	C12	1.440319
N7	H37	1.009144
N7	C11	1.347346
N8	C19	1.374729
N8	C15	1.280099
C9	C14	1.525295
C9	C10	1.537425
C9	H28	1.091751
C9	C13	1.524378
C10	H27	1.094096
C10	C11	1.531249
C12	C15	1.500193
C12	H29	1.095254
C12	C16	1.530846
C13	H32	1.090218
C13	H30	1.091711
C13	H31	1.090396
C14	H33	1.093230
C14	H35	1.090190
C14	H34	1.090145
C16	H40	1.087931
C16	H39	1.090564
C16	H38	1.089677
C18	C19	1.402501
C18	C21	1.388616
C19	C22	1.392505
C20	C24	1.517966
C20	C23	1.515326
C20	H41	1.092678
C21	H42	1.081240
C21	C25	1.376903
C22	C26	1.379505
C22	H43	1.081163
C23	H46	1.089898
C23	H44	1.089841
C23	H45	1.090742
C24	H48	1.090389
C24	H49	1.090957
C24	H47	1.088640
C25	C26	1.392272
C26	H50	1.081301

Total SCF energy

	Value	Units
Total Energy	-1588.55134695	Eh
Nuclear Repulsion	2524.09079307	Eh
Electronic Energy	-4112.64214002	Eh
One Electron Energy	-7191.37686644	Eh
Two Electron Energy	3078.73472642	Eh
Potential Energy	-3171.42106185	Eh
Kinetic Energy	1582.86971490	Eh
Virial Ratio	2.00358945
Dispersion correction	-0.024512451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.72170	49.00923	0.28754
y	21.97059	-21.45530	0.51529
z	8.71215	-7.45437	1.25777
μ [Debye]			3.53135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55134695	Eh
Final Single Point Energy	-1588.5758594
Nuclear Repulsion	2524.09079307	Eh
Dispersion correction	-0.024512451	Eh

Report data

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