Buprofezin_0b

Title:	Buprofezin_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285435
Program:	Orca 5.0.3 - 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_0b
C	-1.517279	2.947848	1.123254
C	-1.255845	2.349014	-0.255088
C	-0.467422	3.283075	-1.162612
N	-0.607306	1.000358	-0.198713
C	0.819836	0.983399	0.096784
O	1.295071	1.860264	0.758524
N	1.490616	-0.064580	-0.435897
C	0.795761	-0.984392	-1.287727
S	-0.650133	-1.658017	-0.431276
C	-1.362773	-0.112500	-0.105401
N	-2.630543	-0.023027	0.232496
C	-3.747044	-1.023826	0.197891
C	-3.465494	-2.180479	1.154697
C	-4.965009	-0.240358	0.685672
C	-3.978269	-1.502146	-1.233478
C	2.861409	-0.310930	-0.078175
C	3.193337	-0.588913	1.237909
C	4.514270	-0.850983	1.560583
C	5.488195	-0.845667	0.572486
C	5.145011	-0.568962	-0.741916
C	3.827460	-0.292033	-1.071319
H	-2.133885	3.839541	1.013997
H	-0.582056	3.225663	1.601944
H	-2.039170	2.262632	1.795357
H	-2.205061	2.157980	-0.760146
H	0.468087	3.597742	-0.708076
H	-1.070418	4.170803	-1.349280
H	-0.260116	2.814633	-2.125168
H	1.440018	-1.828279	-1.517925
H	0.458062	-0.522900	-2.215950
H	-3.231831	-1.815457	2.154904
H	-2.650427	-2.818578	0.817078
H	-4.354330	-2.806719	1.223037
H	-4.820112	0.125141	1.704202
H	-5.839639	-0.887530	0.688323
H	-5.180864	0.605773	0.030496
H	-3.134161	-2.065593	-1.626062
H	-4.177402	-0.660578	-1.897332
H	-4.847434	-2.158589	-1.251318
H	2.427238	-0.589214	2.002187
H	4.782563	-1.063675	2.586774
H	6.518329	-1.054460	0.828832
H	5.904522	-0.556034	-1.512130
H	3.555250	-0.050994	-2.091651
H	-2.914965	0.881032	0.575111

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.525378
C1	H24	1.092526
C1	H22	1.089613
C1	H23	1.086723
C2	C3	1.522393
C2	N4	1.497549
C2	H25	1.092057
C3	H28	1.090380
C3	H27	1.089270
C3	H26	1.086644
N4	C5	1.457512
N4	C10	1.348292
C5	N7	1.353497
C5	O6	1.196930
N7	C16	1.437959
N7	C8	1.433350
C8	S9	1.810494
C8	H30	1.090235
C8	H29	1.086372
S9	C10	1.732822
C10	N11	1.315074
N11	C12	1.499790
N11	H45	1.007772
C12	C14	1.528133
C12	C13	1.527283
C12	C15	1.526785
C13	H31	1.090070
C13	H33	1.089439
C13	H32	1.088803
C14	H34	1.091782
C14	H36	1.091690
C14	H35	1.088033
C15	H38	1.090226
C15	H39	1.089350
C15	H37	1.088170
C16	C21	1.385621
C16	C17	1.385470
C17	C18	1.384797
C17	H40	1.082141
C18	C19	1.387405
C18	H41	1.081798
C19	C20	1.386360
C19	H42	1.081889
C20	C21	1.386051
C20	H43	1.081783
C21	H44	1.083178

Total SCF energy

	Value	Units
Total Energy	-1261.72138870	Eh
Nuclear Repulsion	1922.30109449	Eh
Electronic Energy	-3184.02248319	Eh
One Electron Energy	-5519.72164182	Eh
Two Electron Energy	2335.69915863	Eh
Potential Energy	-2518.06213445	Eh
Kinetic Energy	1256.34074575	Eh
Virial Ratio	2.00428279
Dispersion correction	-0.023377516	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00090	21.70910	-2.29181
y	4.95497	-5.44085	-0.48588
z	-0.08084	-0.63699	-0.71782
μ [Debye]			6.22804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.7213887	Eh
Final Single Point Energy	-1261.74809207
Nuclear Repulsion	1922.30109449	Eh
Zero point vibrational energy	0.38850701	Eh
Dispersion correction	-0.023377516	Eh


Total enthalpy	-1261.33700958	Eh
Final Gibbs free energy	-1261.40690778	Eh

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