BENTHIAVALICARB_3

Title:	BENTHIAVALICARB_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285729
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H19FN3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
BENTHIAVALICARB_3
S	2.532070	-2.030471	-0.199692
F	6.761165	0.843388	-0.713088
O	-0.888104	1.120823	0.837151
O	-5.445195	-1.789117	-0.296167
O	-3.482990	-1.857903	-1.395193
N	-1.225664	-0.924444	-0.080951
N	-4.010688	-0.109768	-0.042045
N	1.508083	0.165815	0.449292
C	-3.270714	2.237721	-0.171102
C	-2.924855	0.768064	-0.442270
C	-0.164818	-1.659591	0.589473
C	-1.588085	0.343503	0.189129
C	-3.692158	2.504456	1.273891
C	-4.330132	2.725883	-1.156274
C	1.205366	-1.096907	0.293425
C	-0.375695	-1.776296	2.103017
C	3.558817	-0.633346	-0.194391
C	2.827516	0.491986	0.181027
C	-4.257574	-1.291344	-0.641985
C	4.910890	-0.547357	-0.508103
C	3.421323	1.749260	0.255598
C	5.474140	0.704553	-0.425597
C	4.757250	1.845690	-0.052261
H	-2.348075	2.791437	-0.353534
H	-2.783963	0.641473	-1.521093
H	-0.188809	-2.661043	0.159563
H	-2.972596	2.112905	1.991282
H	-4.676719	2.087140	1.502173
H	-3.774297	3.578107	1.438931
H	-4.004151	2.607205	-2.190493
H	-4.540243	3.782339	-0.992324
H	-5.271300	2.184903	-1.038325
H	-1.870032	-1.457577	-0.668795
H	-4.718060	0.255833	0.570970
H	-0.391696	-0.795459	2.574366
H	0.416404	-2.371466	2.556386
H	-1.327413	-2.270477	2.289487
H	5.505322	-1.400437	-0.802467
H	2.850042	2.619742	0.547910
H	5.275114	2.793842	-0.011596
H	-5.547610	-2.639697	-0.733993
H	0.723197	0.803512	0.719751

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C17	1.733838
S1	C15	1.695538
F2	C22	1.326032
O3	C12	1.230501
O4	C19	1.333346
O4	H41	0.962116
O5	C19	1.219956
N6	C11	1.454408
N6	C12	1.346099
N6	H33	1.022253
N7	C10	1.452516
N7	C19	1.347962
N7	H34	1.004901
N8	C18	1.385373
N8	C15	1.307822
N8	H42	1.046829
C9	C10	1.533963
C9	C13	1.528649
C9	C14	1.526837
C9	H24	1.091396
C10	C12	1.538139
C10	H25	1.095324
C11	C16	1.532614
C11	C15	1.510517
C11	H26	1.090094
C13	H28	1.093447
C13	H29	1.089363
C13	H27	1.088913
C14	H32	1.091956
C14	H30	1.090852
C14	H31	1.089553
C16	H36	1.089583
C16	H37	1.088464
C16	H35	1.088332
C17	C18	1.393597
C17	C20	1.390651
C18	C21	1.392446
C20	C22	1.375259
C20	H38	1.080623
C21	C23	1.374328
C21	H39	1.081456
C22	C23	1.398394
C23	H40	1.081124

Total SCF energy

	Value	Units
Total Energy	-1470.99217085	Eh
Nuclear Repulsion	2126.87876483	Eh
Electronic Energy	-3597.87093568	Eh
One Electron Energy	-6218.60969801	Eh
Two Electron Energy	2620.73876233	Eh
Potential Energy	-2936.85984334	Eh
Kinetic Energy	1465.86767249	Eh
Virial Ratio	2.00349588
Dispersion correction	-0.021113435	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.16331	36.55509	0.39178
y	11.73270	-12.28351	-0.55081
z	6.68969	-6.16102	0.52867
μ [Debye]			2.18117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1470.99217085	Eh
Final Single Point Energy	-1471.01331292
Nuclear Repulsion	2126.87876483	Eh
Zero point vibrational energy	0.34085023	Eh
Dispersion correction	-0.021113435	Eh


Total enthalpy	-1470.64957526	Eh
Final Gibbs free energy	-1470.72091524	Eh

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