Prallethrin_RS_CONF32_water

Title:	Prallethrin_RS_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409700
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF32_water
O	-0.487865	-0.264613	0.353480
O	-1.347105	-0.384051	2.413761
O	3.882120	-0.891897	-1.023492
C	-3.162259	1.014611	-0.426127
C	-3.196002	-0.417586	-0.828562
C	-2.821400	-0.049253	0.608784
C	-2.108002	1.948289	-0.969054
C	-4.484542	1.708031	-0.195429
C	-2.245843	-1.013837	-1.797743
C	-1.496616	-0.244026	1.217739
C	-1.973369	-2.319610	-1.851328
C	0.849970	-0.460619	0.812159
C	-1.036447	-2.884913	-2.872494
C	-2.568890	-3.289035	-0.868630
C	1.633248	-1.289555	-0.196775
C	1.588120	0.852737	0.895237
C	2.755419	0.797955	0.236261
C	2.905171	-0.507809	-0.410840
C	1.049504	1.988578	1.677824
C	3.804388	1.865955	0.147415
C	4.532986	2.031260	1.399799
C	5.124389	2.164858	2.437471
H	-4.190286	-0.858437	-0.862487
H	-3.602033	-0.222255	1.340295
H	-2.490227	2.438702	-1.866274
H	-1.878921	2.730773	-0.243433
H	-1.175015	1.463314	-1.240985
H	-4.865013	2.122636	-1.130911
H	-5.239508	1.026352	0.197672
H	-4.376422	2.531851	0.512468
H	-1.776303	-0.349121	-2.516620
H	0.844073	-0.938079	1.794235
H	1.100283	-1.364532	-1.148686
H	1.840973	-2.303820	0.143590
H	-1.530475	-3.645316	-3.482892
H	-0.644039	-2.117285	-3.539143
H	-0.189279	-3.381512	-2.391787
H	-2.304849	-3.030102	0.159905
H	-3.660283	-3.300007	-0.917585
H	-2.224342	-4.307203	-1.047744
H	0.895874	1.694814	2.718421
H	0.076673	2.301283	1.291490
H	1.710036	2.853102	1.660188
H	4.511300	1.621330	-0.648462
H	3.348362	2.819432	-0.131060
H	5.646090	2.274223	3.361424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.427798
O1	C10	1.328513
O2	C10	1.213437
O3	C18	1.215440
C4	C7	1.509299
C4	C6	1.522837
C4	C8	1.510790
C4	C5	1.488046
C5	H23	1.088164
C5	C9	1.482440
C5	C6	1.530346
C6	C10	1.470991
C6	H24	1.083709
C7	H26	1.091460
C7	H25	1.091606
C7	H27	1.086099
C8	H30	1.091553
C8	H29	1.090499
C8	H28	1.091688
C9	C11	1.334974
C9	H31	1.085863
C11	C13	1.496720
C11	C14	1.503371
C12	C16	1.508864
C12	C15	1.522697
C12	H32	1.092006
C13	H36	1.089797
C13	H37	1.093336
C13	H35	1.093097
C14	H39	1.092545
C14	H38	1.093000
C14	H40	1.089707
C15	H34	1.089831
C15	H33	1.093530
C15	C18	1.508224
C16	C19	1.480772
C16	C17	1.341580
C17	C18	1.464986
C17	C20	1.499618
C19	H43	1.088125
C19	H41	1.092127
C19	H42	1.092446
C20	C21	1.458303
C20	H44	1.092239
C20	H45	1.092990
C21	C22	1.201819
C22	H46	1.066687

Solvation input


CPCM Dielectric	-0.04016805Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15637674	Eh
Nuclear Repulsion	1838.12391097	Eh
Electronic Energy	-2802.28028770	Eh
One Electron Energy	-4960.54668793	Eh
Two Electron Energy	2158.26640023	Eh
Potential Energy	-1923.92314099	Eh
Kinetic Energy	959.76676425	Eh
Virial Ratio	2.00457362
Dispersion correction	-0.025079647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06156	17.08866	-1.97290
y	0.16984	0.70574	0.87558
z	-8.07131	7.62089	-0.45042
μ [Debye]			5.60456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15637674	Eh
Final Single Point Energy	-964.18145638
CPCM Dielectric	-0.04016805	Eh
Nuclear Repulsion	1838.12391097	Eh
Dispersion correction	-0.025079647	Eh

Report data

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