Buprofezin_CONF8_octanol

Title:	Buprofezin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344369
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_CONF8_octanol
S	0.538122	-1.390496	0.992020
O	-1.222615	1.795699	-1.192195
N	0.623459	1.108540	-0.030343
N	-1.492145	0.239321	0.431225
N	2.573651	-0.090635	-0.235199
C	1.314446	2.386096	-0.335075
C	3.559319	-1.146597	-0.037972
C	1.385630	-0.057683	0.163066
C	-0.742141	1.081282	-0.333697
C	-0.864155	-0.402997	1.550322
C	1.908324	2.480924	-1.733945
C	2.319189	2.748856	0.749239
C	4.819245	-0.673140	-0.765860
C	3.894574	-1.326660	1.444596
C	3.120190	-2.472636	-0.665513
C	-2.814838	-0.117677	0.056434
C	-3.810265	0.846297	-0.050165
C	-3.118690	-1.455713	-0.170389
C	-5.099685	0.467839	-0.395565
C	-4.414396	-1.828386	-0.494419
C	-5.407350	-0.867054	-0.615627
H	0.521213	3.130558	-0.271079
H	-0.523686	0.334268	2.279232
H	-1.566103	-1.065843	2.050020
H	2.187754	3.518061	-1.930479
H	2.797744	1.865272	-1.844591
H	1.188219	2.188453	-2.497965
H	3.225037	2.148867	0.707238
H	1.882611	2.650216	1.744532
H	2.606186	3.793925	0.621904
H	5.627388	-1.399279	-0.663001
H	5.169509	0.279116	-0.363831
H	4.627280	-0.535317	-1.831486
H	4.208276	-0.380508	1.888844
H	4.717664	-2.034221	1.557885
H	3.055496	-1.707040	2.026229
H	2.293635	-2.950050	-0.139074
H	3.950665	-3.180792	-0.656310
H	2.818222	-2.330797	-1.704701
H	-3.588741	1.885690	0.146841
H	-2.344389	-2.209568	-0.099454
H	-5.870036	1.222876	-0.481612
H	-4.643109	-2.872457	-0.663022
H	-6.416785	-1.157191	-0.876504

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	C8	1.783767
S1	C10	1.803673
O2	C9	1.215840
N3	C8	1.406552
N3	C9	1.399153
N3	C6	1.484073
N4	C10	1.435034
N4	C16	1.420364
N4	C9	1.362538
N5	C8	1.253433
N5	C7	1.457908
C6	H22	1.089742
C6	C11	1.522669
C6	C12	1.522117
C7	C14	1.530629
C7	C15	1.531346
C7	C13	1.530162
C10	H23	1.091233
C10	H24	1.087103
C11	H25	1.091952
C11	H26	1.087354
C11	H27	1.089870
C12	H30	1.091215
C12	H28	1.087341
C12	H29	1.091301
C13	H33	1.091515
C13	H31	1.091308
C13	H32	1.091377
C14	H35	1.091308
C14	H36	1.089513
C14	H34	1.091315
C15	H37	1.090071
C15	H38	1.091448
C15	H39	1.091428
C16	C18	1.390725
C16	C17	1.389778
C17	H40	1.080843
C17	C19	1.387493
C18	H41	1.082992
C18	C20	1.386627
C19	H42	1.082093
C19	C21	1.387452
C20	H43	1.082045
C20	C21	1.387375
C21	H44	1.082218

Solvation input


CPCM Dielectric	-0.02272059Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.34548784	Eh
Nuclear Repulsion	1923.11100222	Eh
Electronic Energy	-3184.45649006	Eh
One Electron Energy	-5543.94567910	Eh
Two Electron Energy	2359.48918904	Eh
Potential Energy	-2518.06809382	Eh
Kinetic Energy	1256.72260598	Eh
Virial Ratio	2.00367852
Dispersion correction	-0.023087135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27913	-24.51748	-0.23835
y	1.27093	-2.17205	-0.90112
z	-0.58900	2.32535	1.73635
μ [Debye]			5.00917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.34548784	Eh
Final Single Point Energy	-1261.36857498
CPCM Dielectric	-0.02272059	Eh
Nuclear Repulsion	1923.11100222	Eh
Dispersion correction	-0.023087135	Eh

Report data

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