Buprofezin_CONF3_water

Title:	Buprofezin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344366
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_CONF3_water
S	0.613518	-1.566741	0.789626
O	-1.172076	1.871992	-0.947497
N	0.725861	1.017174	-0.009635
N	-1.387004	0.138408	0.479720
N	2.687882	-0.164296	-0.231934
C	1.487279	2.255526	-0.308624
C	3.661012	-1.243610	-0.087871
C	1.481003	-0.168452	0.122268
C	-0.649457	1.045087	-0.219002
C	-0.748625	-0.630667	1.509730
C	0.897401	3.482407	0.374013
C	1.736878	2.481416	-1.792623
C	3.920822	-1.577069	1.383408
C	3.252356	-2.495865	-0.868412
C	4.962709	-0.714527	-0.691716
C	-2.753093	-0.080200	0.172776
C	-3.693051	-0.045155	1.196231
C	-3.154932	-0.370523	-1.127292
C	-5.028030	-0.305882	0.921948
C	-4.493776	-0.608063	-1.397178
C	-5.434655	-0.579769	-0.375812
H	2.451464	2.076027	0.159392
H	-0.378023	0.000632	2.317487
H	-1.445708	-1.349625	1.932311
H	1.656367	4.265677	0.372888
H	0.019624	3.882591	-0.127758
H	0.641564	3.281122	1.414988
H	2.144276	1.590464	-2.268053
H	2.468475	3.281592	-1.914068
H	0.835419	2.775325	-2.326974
H	3.050249	-1.997297	1.884552
H	4.230296	-0.687213	1.933785
H	4.726610	-2.308811	1.457866
H	4.075292	-3.212140	-0.873304
H	3.019911	-2.250989	-1.905873
H	2.390014	-3.009630	-0.442968
H	4.834126	-0.458472	-1.744770
H	5.752552	-1.463891	-0.623303
H	5.302792	0.179743	-0.167206
H	-3.385349	0.185951	2.208580
H	-2.426530	-0.424646	-1.925617
H	-5.751338	-0.280815	1.726207
H	-4.799540	-0.831454	-2.410779
H	-6.477003	-0.773990	-0.590606

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	1.802836
S1	C8	1.775700
O2	C9	1.219675
N3	C9	1.391443
N3	C8	1.411859
N3	C6	1.484139
N4	C16	1.417111
N4	C9	1.361710
N4	C10	1.435244
N5	C8	1.257789
N5	C7	1.460361
C6	C11	1.522887
C6	C12	1.521703
C6	H22	1.086698
C7	C13	1.530803
C7	C14	1.531139
C7	C15	1.529370
C10	H24	1.086922
C10	H23	1.090117
C11	H25	1.090662
C11	H26	1.087389
C11	H27	1.090687
C12	H28	1.088945
C12	H29	1.090993
C12	H30	1.088367
C13	H32	1.091115
C13	H33	1.091002
C13	H31	1.088868
C14	H36	1.090225
C14	H34	1.091008
C14	H35	1.091018
C15	H38	1.090907
C15	H37	1.091339
C15	H39	1.091094
C16	C17	1.390039
C16	C18	1.391380
C17	H40	1.083024
C17	C19	1.387580
C18	C20	1.386278
C18	H41	1.082045
C19	C21	1.387278
C19	H42	1.081959
C20	C21	1.388972
C20	H43	1.082027
C21	H44	1.081826

Solvation input


CPCM Dielectric	-0.02966524Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.33712608	Eh
Nuclear Repulsion	1916.59328176	Eh
Electronic Energy	-3177.93040784	Eh
One Electron Energy	-5531.05321455	Eh
Two Electron Energy	2353.12280671	Eh
Potential Energy	-2518.05247738	Eh
Kinetic Energy	1256.71535130	Eh
Virial Ratio	2.00367766
Dispersion correction	-0.022361366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65609	-21.71343	-0.05734
y	2.29449	-3.56486	-1.27037
z	-1.63922	3.36609	1.72687
μ [Debye]			5.45108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.33712608	Eh
Final Single Point Energy	-1261.35948745
CPCM Dielectric	-0.02966524	Eh
Nuclear Repulsion	1916.59328176	Eh
Dispersion correction	-0.022361366	Eh

Report data

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