Pyriproxyfen_CONF465_water

Title:	Pyriproxyfen_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349020
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_CONF465_water
O	1.257876	-0.020346	-0.549452
O	3.444428	-1.157706	0.688877
O	-4.233122	0.364075	-0.456371
N	5.266380	-1.787911	-0.572660
C	3.507817	0.173052	0.167465
C	2.105595	0.723878	0.304636
C	4.495973	1.015242	0.949966
C	-0.081426	0.169531	-0.477835
C	-0.716513	0.987454	0.450434
C	-0.850395	-0.527952	-1.408667
C	-2.859590	0.380461	-0.458310
C	4.347544	-2.076662	0.323910
C	-2.103960	1.080715	0.466913
C	-2.227578	-0.416654	-1.404987
C	-4.957803	1.474374	-0.112846
C	4.238004	-3.327722	0.941867
C	-4.587863	2.762116	-0.482585
C	-6.139520	1.250416	0.581755
C	5.142673	-4.301912	0.585118
C	6.134104	-2.745871	-0.906515
C	6.121360	-4.012812	-0.364943
C	-5.410182	3.826362	-0.139209
C	-6.956864	2.322742	0.907070
C	-6.594319	3.615544	0.554560
H	3.791239	0.149371	-0.887379
H	1.786261	0.649366	1.349975
H	2.100945	1.782595	0.025843
H	5.499362	0.595044	0.900963
H	4.541271	2.022198	0.535395
H	4.207848	1.092610	1.999267
H	-0.159219	1.555531	1.182285
H	-0.361539	-1.159087	-2.140150
H	-2.575804	1.703708	1.215747
H	-2.816107	-0.961509	-2.132186
H	3.463206	-3.509720	1.674351
H	-3.673108	2.941491	-1.032883
H	-6.417107	0.240931	0.857945
H	5.090796	-5.281216	1.042368
H	6.876705	-2.473654	-1.647076
H	6.849682	-4.750266	-0.670153
H	-5.120838	4.829399	-0.424211
H	-7.878763	2.143342	1.444791
H	-7.230348	4.450943	0.814672

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	1.354589
O1	C6	1.414907
O2	C5	1.430666
O2	C12	1.339141
O3	C15	1.369648
O3	C11	1.373631
N4	C12	1.315855
N4	C20	1.334950
C5	C6	1.512763
C5	H25	1.092513
C5	C7	1.515930
C6	H27	1.094819
C6	H26	1.095564
C7	H29	1.089900
C7	H28	1.088925
C7	H30	1.090887
C8	C10	1.394362
C8	C9	1.390689
C9	C13	1.390676
C9	H31	1.081154
C10	C14	1.381678
C10	H32	1.082764
C11	C14	1.389615
C11	C13	1.384691
C12	C16	1.399650
C13	H33	1.082363
C14	H34	1.082613
C15	C17	1.389907
C15	C18	1.388914
C16	H35	1.081651
C16	C19	1.376496
C17	H36	1.082488
C17	C22	1.388069
C18	H37	1.082772
C18	C23	1.386998
C19	H38	1.082037
C19	C21	1.394282
C20	H39	1.083508
C20	C21	1.377898
C21	H40	1.080483
C22	H41	1.082141
C22	C24	1.388503
C23	H42	1.082232
C23	C24	1.388178
C24	H43	1.081704

Solvation input


CPCM Dielectric	-0.02945439Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06825953	Eh
Nuclear Repulsion	1816.98412572	Eh
Electronic Energy	-2871.05238525	Eh
One Electron Energy	-5041.37284778	Eh
Two Electron Energy	2170.32046253	Eh
Potential Energy	-2103.53805147	Eh
Kinetic Energy	1049.46979194	Eh
Virial Ratio	2.00438171
Dispersion correction	-0.016902552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48881	-6.74575	0.74305
y	5.82180	-5.24835	0.57345
z	4.02624	-3.24507	0.78117
μ [Debye]			3.10391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06825953	Eh
Final Single Point Energy	-1054.08516208
CPCM Dielectric	-0.02945439	Eh
Nuclear Repulsion	1816.98412572	Eh
Dispersion correction	-0.016902552	Eh

Report data

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