Buprofezin_CONF7_water

Title:	Buprofezin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344364
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_CONF7_water
S	0.586124	-1.745114	0.159913
O	-1.132341	2.079759	0.033854
N	0.717158	0.861668	-0.533388
N	-1.412412	-0.101527	-0.478684
N	2.703015	-0.052377	0.184634
C	1.468176	2.071753	-0.948002
C	3.683546	-1.063646	0.568282
C	1.480128	-0.222585	-0.053866
C	-0.648840	1.008456	-0.290498
C	-0.784266	-1.311245	-0.930009
C	1.779194	3.032678	0.190457
C	0.819533	2.766633	-2.136597
C	3.321836	-1.766047	1.879672
C	3.892443	-2.082294	-0.554587
C	4.996539	-0.310021	0.784061
C	-2.760279	-0.127484	-0.025510
C	-3.714949	0.695106	-0.611540
C	-3.126034	-1.002729	0.990647
C	-5.028816	0.648768	-0.168497
C	-4.445053	-1.056795	1.416678
C	-5.398594	-0.227014	0.843335
H	2.413659	1.670748	-1.303598
H	-1.495442	-2.133012	-0.917933
H	-0.416433	-1.204591	-1.951131
H	0.904953	3.595540	0.512120
H	2.188843	2.510252	1.053412
H	2.529206	3.750887	-0.143889
H	-0.086483	3.313983	-1.884303
H	0.587442	2.059657	-2.934046
H	1.531372	3.487756	-2.540151
H	2.469649	-2.440088	1.790909
H	3.098853	-1.042058	2.664971
H	4.165438	-2.369807	2.217367
H	2.998548	-2.670324	-0.759751
H	4.688494	-2.776363	-0.281015
H	4.188970	-1.584580	-1.479160
H	4.904332	0.423015	1.587537
H	5.296752	0.220715	-0.120864
H	5.799095	-0.998769	1.050785
H	-3.439697	1.361821	-1.417531
H	-2.383126	-1.640059	1.454142
H	-5.767603	1.294442	-0.624787
H	-4.722978	-1.742000	2.206425
H	-6.425393	-0.264021	1.182262

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	1.803924
S1	C8	1.778494
O2	C9	1.219290
N3	C9	1.395168
N3	C8	1.409847
N3	C6	1.483320
N4	C9	1.360338
N4	C10	1.435855
N4	C16	1.422247
N5	C8	1.257500
N5	C7	1.459894
C6	H22	1.086826
C6	C11	1.521906
C6	C12	1.521957
C7	C15	1.529203
C7	C14	1.530397
C7	C13	1.530995
C10	H24	1.090581
C10	H23	1.086839
C11	H25	1.088383
C11	H26	1.088776
C11	H27	1.090931
C12	H28	1.088168
C12	H29	1.090691
C12	H30	1.090683
C13	H33	1.090976
C13	H32	1.091135
C13	H31	1.090153
C14	H36	1.091092
C14	H35	1.090995
C14	H34	1.089458
C15	H37	1.091521
C15	H38	1.091191
C15	H39	1.090693
C16	C18	1.390110
C16	C17	1.389777
C17	C19	1.387329
C17	H40	1.081616
C18	C20	1.387169
C18	H41	1.083019
C19	H42	1.082082
C19	C21	1.388357
C20	C21	1.387984
C20	H43	1.081873
C21	H44	1.081923

Solvation input


CPCM Dielectric	-0.02872058Eh
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	-1261.33578576	Eh
Nuclear Repulsion	1918.47319106	Eh
Electronic Energy	-3179.80897682	Eh
One Electron Energy	-5534.88236058	Eh
Two Electron Energy	2355.07338376	Eh
Potential Energy	-2518.04945060	Eh
Kinetic Energy	1256.71366484	Eh
Virial Ratio	2.00367794
Dispersion correction	-0.022543943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.69684	-21.93913	-0.24229
y	2.54025	-4.48906	-1.94881
z	-0.95323	-0.00018	-0.95341
μ [Debye]			5.54878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.33578576	Eh
Final Single Point Energy	-1261.3583297
CPCM Dielectric	-0.02872058	Eh
Nuclear Repulsion	1918.47319106	Eh
Dispersion correction	-0.022543943	Eh

Report data

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