Buprofezin_CONF4_water

Title:	Buprofezin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344365
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_CONF4_water
S	0.601220	-1.540081	0.829672
O	-1.169505	1.872999	-0.970943
N	0.726840	1.026807	-0.021052
N	-1.388466	0.174724	0.498112
N	2.675123	-0.176204	-0.245149
C	1.496015	2.254316	-0.342892
C	3.639562	-1.261854	-0.091699
C	1.472714	-0.163234	0.123395
C	-0.648768	1.059822	-0.225834
C	-0.747041	-0.575893	1.539556
C	0.915939	3.495262	0.322391
C	1.741472	2.455729	-1.831137
C	3.918343	-1.562846	1.383054
C	3.207180	-2.527896	-0.836270
C	4.936341	-0.760467	-0.728798
C	-2.746891	-0.071701	0.178145
C	-3.702302	-0.021570	1.186487
C	-3.124702	-0.404993	-1.118690
C	-5.029041	-0.309592	0.900072
C	-4.455656	-0.670165	-1.401409
C	-5.411993	-0.626609	-0.395017
H	2.460725	2.075612	0.124554
H	-0.363553	0.071898	2.327872
H	-1.446240	-1.277663	1.986540
H	0.037877	3.891572	-0.182153
H	0.663541	3.312196	1.367582
H	1.678830	4.274540	0.305213
H	0.840483	2.749825	-2.366171
H	2.138912	1.554128	-2.294701
H	2.479659	3.247396	-1.967573
H	3.050730	-1.960952	1.907061
H	4.245498	-0.663536	1.907172
H	4.717062	-2.301702	1.463431
H	4.024138	-3.251010	-0.838491
H	2.959366	-2.304713	-1.875069
H	2.348217	-3.025258	-0.385411
H	5.294188	0.142296	-0.231394
H	4.792355	-0.527953	-1.785302
H	5.719640	-1.516270	-0.655934
H	-3.412676	0.242115	2.196185
H	-2.383424	-0.471044	-1.904285
H	-5.764803	-0.272527	1.692497
H	-4.742785	-0.927103	-2.412506
H	-6.448092	-0.842278	-0.619339

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	1.803164
S1	C8	1.775961
O2	C9	1.219677
N3	C9	1.391159
N3	C8	1.411875
N3	C6	1.483910
N4	C16	1.417188
N4	C9	1.361855
N4	C10	1.435081
N5	C8	1.257688
N5	C7	1.460248
C6	C11	1.522838
C6	C12	1.521739
C6	H22	1.086787
C7	C13	1.530755
C7	C14	1.531079
C7	C15	1.529353
C10	H24	1.086810
C10	H23	1.090018
C11	H27	1.090675
C11	H25	1.087483
C11	H26	1.090707
C12	H29	1.088914
C12	H30	1.090996
C12	H28	1.088363
C13	H32	1.091095
C13	H33	1.091018
C13	H31	1.088955
C14	H36	1.090165
C14	H34	1.091017
C14	H35	1.091021
C15	H39	1.090919
C15	H38	1.091327
C15	H37	1.091076
C16	C17	1.389992
C16	C18	1.391260
C17	H40	1.083006
C17	C19	1.387525
C18	C20	1.386248
C18	H41	1.082135
C19	C21	1.387230
C19	H42	1.081969
C20	C21	1.388993
C20	H43	1.082025
C21	H44	1.081820

Solvation input


CPCM Dielectric	-0.02974655Eh
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	-1261.33715919	Eh
Nuclear Repulsion	1917.59633006	Eh
Electronic Energy	-3178.93348925	Eh
One Electron Energy	-5533.05904765	Eh
Two Electron Energy	2354.12555840	Eh
Potential Energy	-2518.05565191	Eh
Kinetic Energy	1256.71849272	Eh
Virial Ratio	2.00367518
Dispersion correction	-0.022397457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.63997	-21.69057	-0.05060
y	2.09716	-3.34237	-1.24521
z	-1.85458	3.60238	1.74780
μ [Debye]			5.45623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.33715919	Eh
Final Single Point Energy	-1261.35955665
CPCM Dielectric	-0.02974655	Eh
Nuclear Repulsion	1917.59633006	Eh
Dispersion correction	-0.022397457	Eh

Report data

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