Pyriproxyfen_CONF104_octanol

Title:	Pyriproxyfen_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349234
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF104_octanol
O	2.257087	2.033662	-0.521975
O	3.062269	-0.418820	0.867318
O	-2.682560	-0.320579	0.125049
N	3.540217	-1.894941	-0.829653
C	3.989330	0.532155	0.333263
C	3.403470	1.271729	-0.860906
C	4.354201	1.453930	1.478439
C	1.054161	1.414312	-0.402278
C	0.194147	1.904113	0.577722
C	0.624130	0.378941	-1.225765
C	-1.481361	0.313763	-0.064796
C	2.834811	-1.574690	0.233218
C	-1.066166	1.358633	0.750697
C	-0.641060	-0.166206	-1.054598
C	-3.835347	0.402875	0.221844
C	1.828344	-2.390460	0.763585
C	-4.851473	-0.150823	0.991710
C	-4.033376	1.607697	-0.443214
C	1.573644	-3.586551	0.130846
C	3.280919	-3.057090	-1.430033
C	2.314430	-3.939211	-0.996764
C	-6.069220	0.503889	1.094690
C	-5.255208	2.255874	-0.322233
C	-6.277481	1.712233	0.443054
H	4.889603	0.020940	-0.021009
H	4.148222	1.987568	-1.213361
H	3.212316	0.587356	-1.689870
H	4.833259	0.898294	2.284910
H	5.061589	2.209312	1.134542
H	3.485924	1.969249	1.890015
H	0.521428	2.712302	1.220275
H	1.252135	-0.018540	-2.012058
H	-1.709966	1.742948	1.532439
H	-0.966247	-0.976563	-1.695317
H	1.270559	-2.078726	1.636672
H	-4.685767	-1.090384	1.504275
H	-3.252980	2.042451	-1.054889
H	0.800627	-4.243525	0.508355
H	3.881965	-3.285557	-2.302958
H	2.141412	-4.868554	-1.520955
H	-6.856250	0.067679	1.696564
H	-5.406630	3.194013	-0.840997
H	-7.226780	2.224230	0.529512

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	C8	1.358290
O1	C6	1.417607
O2	C12	1.337855
O2	C5	1.431436
O3	C15	1.364431
O3	C11	1.371609
N4	C20	1.333522
N4	C12	1.315239
C5	C7	1.514671
C5	C6	1.521920
C5	H25	1.094231
C6	H26	1.091469
C6	H27	1.091828
C7	H28	1.090240
C7	H30	1.090346
C7	H29	1.090534
C8	C9	1.392813
C8	C10	1.391061
C9	H31	1.083124
C9	C13	1.384145
C10	C14	1.388232
C10	H32	1.081960
C11	C14	1.384263
C11	C13	1.388945
C12	C16	1.399909
C13	H33	1.083188
C14	H34	1.083026
C15	C17	1.389887
C15	C18	1.390365
C16	C19	1.376904
C16	H35	1.081935
C17	C22	1.386420
C17	H36	1.083031
C18	C23	1.388396
C18	H37	1.082670
C19	C21	1.394503
C19	H38	1.082443
C20	H39	1.084182
C20	C21	1.378391
C21	H40	1.080921
C22	C24	1.388559
C22	H41	1.082565
C23	H42	1.082659
C23	C24	1.387895
C24	H43	1.082028

Solvation input


CPCM Dielectric	-0.02307418Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07447959	Eh
Nuclear Repulsion	1960.12550172	Eh
Electronic Energy	-3014.19998130	Eh
One Electron Energy	-5327.69218124	Eh
Two Electron Energy	2313.49219993	Eh
Potential Energy	-2103.55861177	Eh
Kinetic Energy	1049.48413218	Eh
Virial Ratio	2.00437391
Dispersion correction	-0.021397454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09640	-4.77224	0.32417
y	2.89922	-3.25230	-0.35308
z	1.48336	-1.67202	-0.18866
μ [Debye]			1.30932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07447959	Eh
Final Single Point Energy	-1054.09587704
CPCM Dielectric	-0.02307418	Eh
Nuclear Repulsion	1960.12550172	Eh
Dispersion correction	-0.021397454	Eh

Report data

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