/low-field_CCS Buprofezin_C1

Title:	/low-field_CCS Buprofezin_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495079
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C16H24N3OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/low-field_CCS Buprofezin_C1
S	-0.706638	1.673031	-0.279190
O	1.252935	-1.922424	0.615134
N	-0.659363	-0.995241	-0.256225
N	1.435383	0.088040	-0.430687
N	-2.679877	-0.012115	0.270728
C	-1.307049	-2.336281	-0.413201
C	-3.797572	0.986605	0.323959
C	-1.414994	0.105662	-0.069536
C	0.770528	-0.998525	0.026642
C	0.731525	1.071438	-1.200076
C	-1.553082	-3.044471	0.915225
C	-0.528133	-3.193114	-1.401486
C	-3.507313	2.067703	1.362958
C	-4.044138	1.571849	-1.064464
C	-5.009562	0.166360	0.763859
C	2.809626	0.307400	-0.068240
C	3.768911	0.344546	-1.067310
C	3.151309	0.505796	1.259699
C	5.089489	0.597803	-0.731157
C	4.475172	0.744851	1.588280
C	5.442277	0.795502	0.594897
H	-2.261959	-2.107183	-0.890993
H	1.373044	1.931773	-1.369086
H	0.385413	0.684872	-2.158974
H	-2.172065	-3.924201	0.741167
H	-0.612960	-3.360390	1.359385
H	-2.066477	-2.415850	1.646572
H	-0.333933	-2.649288	-2.326416
H	-1.131576	-4.065204	-1.650381
H	0.413678	-3.540337	-0.985134
H	-2.701069	2.735506	1.063772
H	-3.256656	1.627892	2.328393
H	-4.398295	2.681110	1.492864
H	-4.911279	2.229940	-1.022810
H	-4.253679	0.783224	-1.787456
H	-3.202798	2.161167	-1.423720
H	-5.229077	-0.631171	0.051386
H	-5.885837	0.808893	0.819859
H	-4.855365	-0.270937	1.752270
H	3.488722	0.165583	-2.098174
H	2.390475	0.462723	2.028059
H	5.843789	0.628611	-1.505975
H	4.751124	0.895197	2.623435
H	6.474763	0.985984	0.856033
H	-2.960602	-0.940907	0.543007

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	1.810596
S1	C8	1.732734
O2	C9	1.196925
N3	C9	1.457605
N3	C8	1.348265
N3	C6	1.497507
N4	C9	1.353442
N4	C16	1.438065
N4	C10	1.433334
N5	H45	1.007768
N5	C8	1.315135
N5	C7	1.499839
C6	H22	1.092073
C6	C11	1.525379
C6	C12	1.522360
C7	C15	1.528147
C7	C14	1.526769
C7	C13	1.527266
C10	H23	1.086410
C10	H24	1.090281
C11	H25	1.089661
C11	H27	1.092523
C11	H26	1.086698
C12	H30	1.086702
C12	H28	1.090393
C12	H29	1.089327
C13	H32	1.090104
C13	H33	1.089492
C13	H31	1.088808
C14	H36	1.088216
C14	H34	1.089382
C14	H35	1.090208
C15	H38	1.088045
C15	H39	1.091770
C15	H37	1.091724
C16	C17	1.385550
C16	C18	1.385471
C17	H40	1.083150
C17	C19	1.386025
C18	H41	1.082174
C18	C20	1.384820
C19	C21	1.386349
C19	H42	1.081786
C20	C21	1.387324
C20	H43	1.081804
C21	H44	1.081898

Total SCF energy

	Value	Units
Total Energy	-1261.72188810264220	Eh
Nuclear Repulsion	1945.37172609326308	Eh
Electronic Energy	-3207.09361257216324	Eh
One Electron Energy	-5565.38644489931448	Eh
Two Electron Energy	2358.29283232715125	Eh
Potential Energy	-2518.96158266079237	Eh
Kinetic Energy	1257.23969455814995	Eh
Virial Ratio	2.00356510660926

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.001103301	21.705308427	-2.295794874
y	-4.972978932	5.510722915	0.537743983
z	-0.270723113	-0.388485846	-0.659208959
μ [Debye]			6.223201490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.7218881	Eh
Dispersion correction	-0.02338655	Eh
Final Single Point Energy	-1261.74809479	Eh
Nuclear Repulsion	1945.37172609	Eh
Zero point vibrational energy	0.38858719	Eh


Total enthalpy	-1261.33693227	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03318594	Eh
Rotational entropy	0.01636284	Eh
Translational entropy	0.02045729	Eh
Final entropy	0.07000608	Eh
Final Gibbs free energy	-1261.40693835	Eh

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