Buprofezin_CONF11_gas

Title:	Buprofezin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344376
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Buprofezin_CONF11_gas
S	0.658132	-1.590485	-0.688081
O	-1.202317	1.984398	0.639296
N	0.738720	1.064809	-0.153155
N	-1.353346	0.140488	-0.656334
N	2.657437	-0.091414	0.350924
C	1.492573	2.315024	0.105415
C	3.643027	-1.158947	0.404375
C	1.486569	-0.128752	-0.093559
C	-0.651755	1.117261	0.007409
C	-0.654473	-0.711960	-1.566977
C	1.616062	2.657640	1.584176
C	0.963615	3.474883	-0.728834
C	4.056351	-1.595839	-1.004019
C	4.860376	-0.551746	1.105561
C	3.162318	-2.356789	1.231153
C	-2.707552	-0.116702	-0.335778
C	-3.650822	-0.175202	-1.353610
C	-3.097007	-0.351891	0.977720
C	-4.971174	-0.483745	-1.064136
C	-4.420728	-0.639413	1.263140
C	-5.361559	-0.712136	0.245645
H	2.493034	2.087200	-0.256874
H	-1.330906	-1.461229	-1.970517
H	-0.219706	-0.150213	-2.395172
H	2.315624	3.486645	1.703471
H	0.663215	2.954256	2.015187
H	2.013434	1.812518	2.143543
H	1.687894	4.289240	-0.685404
H	0.011763	3.860163	-0.372308
H	0.856634	3.191571	-1.776927
H	4.858700	-2.333001	-0.947570
H	4.425925	-0.743409	-1.575276
H	3.233260	-2.043863	-1.559212
H	5.222024	0.320401	0.560420
H	5.675845	-1.273261	1.175215
H	4.602969	-0.229206	2.115118
H	3.991199	-3.043952	1.407975
H	2.374156	-2.929290	0.742133
H	2.788487	-2.029627	2.202234
H	-3.356083	0.034518	-2.374535
H	-2.367772	-0.310983	1.774894
H	-5.697462	-0.528944	-1.864648
H	-4.716700	-0.816643	2.288502
H	-6.393207	-0.943385	0.474003

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.807539
S1	C8	1.782254
O2	C9	1.205955
N3	C9	1.400697
N3	C6	1.482630
N3	C8	1.409758
N4	C16	1.415195
N4	C9	1.373634
N4	C10	1.429812
N5	C8	1.252953
N5	C7	1.453916
C6	C12	1.523496
C6	H22	1.088154
C6	C11	1.522948
C7	C14	1.530455
C7	C13	1.531432
C7	C15	1.532798
C10	H23	1.087111
C10	H24	1.091095
C11	H25	1.091269
C11	H27	1.088590
C11	H26	1.087046
C12	H28	1.090708
C12	H29	1.087002
C12	H30	1.090967
C13	H32	1.090668
C13	H31	1.091035
C13	H33	1.089240
C14	H34	1.090233
C14	H36	1.090640
C14	H35	1.091066
C15	H38	1.089999
C15	H37	1.091102
C15	H39	1.090772
C16	C17	1.388943
C16	C18	1.390060
C17	H40	1.083117
C17	C19	1.386479
C18	C20	1.384330
C18	H41	1.081177
C19	C21	1.385673
C19	H42	1.081830
C20	C21	1.387713
C20	H43	1.081840
C21	H44	1.081629

Total SCF energy

	Value	Units
Total Energy	-1261.32619463	Eh
Nuclear Repulsion	1919.93102590	Eh
Electronic Energy	-3181.25722054	Eh
One Electron Energy	-5537.06166645	Eh
Two Electron Energy	2355.80444591	Eh
Potential Energy	-2518.09221486	Eh
Kinetic Energy	1256.76602022	Eh
Virial Ratio	2.00362850
Dispersion correction	-0.022529594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.46903	-21.58399	-0.11496
y	2.61894	-3.43532	-0.81638
z	3.10517	-3.94843	-0.84326
μ [Debye]			2.99757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.32619463	Eh
Final Single Point Energy	-1261.34872423
Nuclear Repulsion	1919.9310259	Eh
Dispersion correction	-0.022529594	Eh

Report data

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