BUPROFEZIN_3

Title:	BUPROFEZIN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285714
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H24N3OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
BUPROFEZIN_3
S	0.644770	-1.657742	-0.430274
O	-1.301196	1.865451	0.743164
N	0.602482	1.001568	-0.208043
N	-1.495420	-0.063300	-0.445221
N	2.624102	-0.021048	0.232471
C	1.251912	2.349564	-0.268312
C	3.740726	-1.021820	0.202547
C	1.357161	-0.111436	-0.108449
C	-0.825149	0.986250	0.085129
C	-0.799032	-0.986253	-1.292283
C	1.510413	2.954019	1.108112
C	0.466111	3.280090	-1.181583
C	3.974367	-1.503823	-1.227147
C	4.957762	-0.236994	0.690391
C	3.457663	-2.176043	1.161806
C	-2.865508	-0.310608	-0.085664
C	-3.196294	-0.583497	1.231781
C	-3.832009	-0.298212	-1.078465
C	-4.516524	-0.847011	1.556177
C	-5.148818	-0.576582	-0.747296
C	-5.490866	-0.848231	0.568472
H	2.202306	2.156016	-0.770124
H	-1.443239	-1.830384	-1.521628
H	-0.458940	-0.527757	-2.221089
H	2.128191	3.844610	0.996557
H	0.574402	3.234840	1.583469
H	2.029980	2.271254	1.784490
H	0.263157	2.808741	-2.143629
H	1.068643	4.168109	-1.368318
H	-0.471555	3.595016	-0.731658
H	3.130619	-2.067623	-1.620026
H	4.843056	-2.160963	-1.241774
H	4.175387	-0.664070	-1.892718
H	4.811179	0.130937	1.707793
H	5.174452	0.607666	0.033597
H	5.832566	-0.883890	0.695950
H	3.221652	-1.808507	2.160533
H	4.346596	-2.801720	1.233781
H	2.643606	-2.815392	0.824155
H	-2.430002	-0.578734	1.995816
H	-3.560699	-0.061101	-2.099925
H	-4.783909	-1.055713	2.583396
H	-5.908653	-0.568758	-1.517224
H	-6.520407	-1.058146	0.826164
H	2.907771	0.884199	0.572609

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	C10	1.810669
S1	C8	1.732667
O2	C9	1.196923
N3	C6	1.497493
N3	C9	1.457503
N3	C8	1.348420
N4	C16	1.437909
N4	C10	1.433287
N4	C9	1.353547
N5	C7	1.499763
N5	C8	1.315118
N5	H45	1.007787
C6	C11	1.525363
C6	C12	1.522309
C6	H22	1.092028
C7	C14	1.528110
C7	C15	1.527263
C7	C13	1.526742
C10	H24	1.090212
C10	H23	1.086351
C11	H27	1.092522
C11	H25	1.089608
C11	H26	1.086711
C12	H28	1.090364
C12	H29	1.089262
C12	H30	1.086659
C13	H33	1.090220
C13	H32	1.089343
C13	H31	1.088180
C14	H34	1.091772
C14	H35	1.091688
C14	H36	1.088020
C15	H37	1.090064
C15	H38	1.089428
C15	H39	1.088790
C16	C18	1.385616
C16	C17	1.385478
C17	C19	1.384803
C17	H40	1.082116
C18	C20	1.386055
C18	H41	1.083149
C19	C21	1.387409
C19	H42	1.081772
C20	C21	1.386375
C20	H43	1.081758
C21	H44	1.081861

Total SCF energy

	Value	Units
Total Energy	-1261.72467777	Eh
Nuclear Repulsion	1936.94065375	Eh
Electronic Energy	-3198.66533152	Eh
One Electron Energy	-5548.69287791	Eh
Two Electron Energy	2350.02754640	Eh
Potential Energy	-2518.80967890	Eh
Kinetic Energy	1257.08500114	Eh
Virial Ratio	2.00369082
Dispersion correction	-0.023380534	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.00428	-21.71159	2.29268
y	4.95139	-5.44011	-0.48872
z	-0.06095	-0.65162	-0.71257
μ [Debye]			6.22765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.72467777	Eh
Final Single Point Energy	-1261.74809109
Nuclear Repulsion	1936.94065375	Eh
Zero point vibrational energy	0.38850586	Eh
Dispersion correction	-0.023380534	Eh


Total enthalpy	-1261.33700715	Eh
Final Gibbs free energy	-1261.40691459	Eh

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