Buprofezin_CONF1_octanol

Title:	Buprofezin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344372
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_CONF1_octanol
S	0.584446	-1.693297	-0.312165
O	-1.295282	2.102284	0.257982
N	0.623710	1.017236	-0.337926
N	-1.469091	-0.032497	-0.454369
N	2.600806	0.012104	0.254007
C	1.300082	2.335335	-0.453299
C	3.607981	-1.023268	0.454263
C	1.404973	-0.127794	-0.096234
C	-0.755612	1.084400	-0.133768
C	-0.833478	-1.060039	-1.227276
C	2.349269	2.353359	-1.554805
C	1.820204	2.881915	0.869174
C	4.874571	-0.283338	0.889370
C	3.219914	-1.998176	1.569396
C	3.912318	-1.772300	-0.846329
C	-2.829898	-0.154803	-0.084101
C	-3.772591	-0.491149	-1.048968
C	-3.225575	0.017057	1.238950
C	-5.101473	-0.668337	-0.690776
C	-4.558813	-0.139312	1.584464
C	-5.500699	-0.487440	0.625091
H	0.509752	3.004511	-0.787551
H	-1.513508	-1.894476	-1.379013
H	-0.513476	-0.695913	-2.204378
H	2.608074	3.392601	-1.764125
H	3.263662	1.830105	-1.287531
H	1.959244	1.924349	-2.479107
H	1.055372	2.844473	1.645399
H	2.098172	3.929346	0.738539
H	2.695267	2.341451	1.221331
H	5.698014	-0.979843	1.055379
H	4.708018	0.266602	1.817729
H	5.189320	0.433265	0.128309
H	2.398852	-2.662569	1.298019
H	2.931032	-1.460848	2.474527
H	4.070200	-2.634869	1.819734
H	4.751894	-2.453146	-0.696295
H	4.190138	-1.074740	-1.638786
H	3.070651	-2.365500	-1.202208
H	-3.473726	-0.611179	-2.083364
H	-2.497169	0.259346	2.001576
H	-5.825741	-0.938134	-1.448380
H	-4.859880	-0.000838	2.614868
H	-6.538196	-0.619216	0.903210

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	1.780643
S1	C10	1.802485
O2	C9	1.216881
N3	C8	1.407082
N3	C6	1.485993
N3	C9	1.395966
N4	C9	1.363560
N4	C16	1.415575
N4	C10	1.434305
N5	C8	1.253897
N5	C7	1.458252
C6	H22	1.088183
C6	C11	1.521326
C6	C12	1.522567
C7	C13	1.530054
C7	C15	1.531408
C7	C14	1.531197
C10	H23	1.087083
C10	H24	1.090742
C11	H25	1.091246
C11	H27	1.091102
C11	H26	1.086897
C12	H30	1.087130
C12	H29	1.091533
C12	H28	1.090365
C13	H32	1.091799
C13	H33	1.091696
C13	H31	1.091209
C14	H36	1.091345
C14	H35	1.091529
C14	H34	1.090507
C15	H38	1.091679
C15	H37	1.091306
C15	H39	1.089468
C16	C17	1.390240
C16	C18	1.391603
C17	C19	1.387669
C17	H40	1.083376
C18	C20	1.386129
C18	H41	1.082071
C19	C21	1.386943
C19	H42	1.082275
C20	H43	1.082381
C20	C21	1.388790
C21	H44	1.082181

Solvation input


CPCM Dielectric	-0.02393171Eh
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	-1261.34733338	Eh
Nuclear Repulsion	1919.99546528	Eh
Electronic Energy	-3181.34279866	Eh
One Electron Energy	-5537.67104301	Eh
Two Electron Energy	2356.32824435	Eh
Potential Energy	-2518.06887815	Eh
Kinetic Energy	1256.72154477	Eh
Virial Ratio	2.00368084
Dispersion correction	-0.022896565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36657	-24.44054	-0.07397
y	1.75339	-3.31004	-1.55665
z	0.67710	-1.76388	-1.08678
μ [Debye]			4.82923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.34733338	Eh
Final Single Point Energy	-1261.37022994
CPCM Dielectric	-0.02393171	Eh
Nuclear Repulsion	1919.99546528	Eh
Dispersion correction	-0.022896565	Eh

Report data

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