Buprofezin_0a

Title:	Buprofezin_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285436
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_0a
C	-1.737877	2.650022	0.945936
C	-1.509037	1.872086	-0.340868
C	-0.743652	2.701139	-1.365908
N	-0.786039	0.560997	-0.187798
C	0.596552	0.653517	0.286818
O	0.830673	1.322081	1.250155
N	1.501935	-0.040682	-0.441243
C	1.096436	-0.725000	-1.637955
S	-0.290273	-1.823981	-1.263916
C	-1.311839	-0.589831	-0.606223
N	-2.605636	-0.893983	-0.578709
C	-3.637100	-0.747061	0.518455
C	-4.514268	0.487348	0.326902
C	-4.503685	-1.999343	0.366744
C	-2.941912	-0.768328	1.875071
C	2.865332	-0.137423	0.008666
C	3.162049	-0.848401	1.159962
C	4.481677	-0.954511	1.566562
C	5.490603	-0.362267	0.820668
C	5.182675	0.345527	-0.331080
C	3.863414	0.466519	-0.738655
H	-2.440267	3.456006	0.729800
H	-0.815328	3.086290	1.316921
H	-2.162210	2.041095	1.739846
H	-2.465343	1.589333	-0.773144
H	0.250530	2.962530	-1.000953
H	-1.280244	3.631870	-1.545147
H	-0.652007	2.179355	-2.319105
H	1.912856	-1.346784	-1.994258
H	0.792377	-0.042666	-2.432259
H	-4.874392	0.556463	-0.699767
H	-4.008567	1.412197	0.589060
H	-5.383299	0.404676	0.978750
H	-5.013092	-2.013406	-0.599071
H	-5.267727	-2.009826	1.141700
H	-3.910514	-2.909251	0.470444
H	-2.235418	0.048518	2.003131
H	-2.409488	-1.708535	2.024116
H	-3.691719	-0.678491	2.659950
H	2.366850	-1.304153	1.735537
H	4.722520	-1.503083	2.467284
H	6.520338	-0.449934	1.140752
H	5.968105	0.814109	-0.908785
H	3.610998	1.035149	-1.625291
H	-2.829211	-1.660963	-1.195132

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	1.520992
C1	H22	1.090723
C1	H24	1.086804
C1	H23	1.085844
C2	C3	1.524418
C2	N4	1.505029
C2	H25	1.086891
C3	H26	1.090832
C3	H28	1.090524
C3	H27	1.089182
N4	C5	1.464711
N4	C10	1.332648
C5	N7	1.353404
C5	O6	1.195746
N7	C16	1.438968
N7	C8	1.436955
C8	S9	1.808487
C8	H30	1.090390
C8	H29	1.086328
S9	C10	1.731844
C10	N11	1.329352
N11	C12	1.513034
N11	H45	1.009070
C12	C14	1.530423
C12	C13	1.526395
C12	C15	1.524515
C13	H31	1.090191
C13	H33	1.089475
C13	H32	1.086189
C14	H34	1.092013
C14	H36	1.091118
C14	H35	1.088314
C15	H38	1.090724
C15	H39	1.089181
C15	H37	1.087553
C16	C21	1.385425
C16	C17	1.385285
C17	C18	1.384919
C17	H40	1.082284
C18	C19	1.387459
C18	H41	1.081775
C19	C20	1.386476
C19	H42	1.081893
C20	C21	1.386076
C20	H43	1.081764
C21	H44	1.083133

Total SCF energy

	Value	Units
Total Energy	-1261.70613903	Eh
Nuclear Repulsion	1941.86551059	Eh
Electronic Energy	-3203.57164962	Eh
One Electron Energy	-5558.76224824	Eh
Two Electron Energy	2355.19059862	Eh
Potential Energy	-2518.05766625	Eh
Kinetic Energy	1256.35152722	Eh
Virial Ratio	2.00426203
Dispersion correction	-0.025582257	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.61993	21.76259	-1.85734
y	7.95260	-8.63076	-0.67816
z	3.65328	-4.89548	-1.24220
μ [Debye]			5.93535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.70613903	Eh
Final Single Point Energy	-1261.73502818
Nuclear Repulsion	1941.86551059	Eh
Zero point vibrational energy	0.38877929	Eh
Dispersion correction	-0.025582257	Eh


Total enthalpy	-1261.32385035	Eh
Final Gibbs free energy	-1261.3937527	Eh

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