Pyriproxyfen_CONF520_water

Title:	Pyriproxyfen_CONF520_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349009
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_CONF520_water
O	1.441375	0.638819	0.292003
O	3.151899	-1.506439	0.047197
O	-3.580216	2.728789	-0.562680
N	5.282523	-2.342162	-0.214426
C	3.617166	-0.175179	-0.203261
C	2.418765	0.583280	-0.729521
C	4.224208	0.440523	1.043870
C	0.226488	1.162310	0.015872
C	-0.673798	1.214124	1.081323
C	-0.165025	1.634159	-1.231667
C	-2.339735	2.169304	-0.352668
C	4.003483	-2.539583	0.022157
C	-1.945980	1.720770	0.903313
C	-1.454130	2.124676	-1.412293
C	-4.704618	2.056764	-0.163450
C	3.446300	-3.803557	0.248889
C	-4.769877	0.671051	-0.072380
C	-5.822264	2.834904	0.115160
C	4.289748	-4.891059	0.223743
C	6.085055	-3.408905	-0.233814
C	5.648640	-4.698685	-0.022518
C	-5.962226	0.073233	0.313977
C	-7.008157	2.221893	0.489698
C	-7.083869	0.839304	0.598522
H	4.357462	-0.183453	-1.007321
H	2.734069	1.589845	-1.023864
H	2.030313	0.079211	-1.620705
H	3.540216	0.404551	1.891376
H	5.141779	-0.071853	1.327498
H	4.475248	1.484680	0.855040
H	-0.366654	0.858770	2.056830
H	0.505581	1.624557	-2.079816
H	-2.626952	1.763606	1.744124
H	-1.758032	2.480613	-2.388448
H	2.385427	-3.908857	0.432274
H	-3.908869	0.055567	-0.298466
H	-5.759908	3.913076	0.036574
H	3.895647	-5.884545	0.392455
H	7.131938	-3.208975	-0.429166
H	6.342410	-5.526627	-0.048706
H	-6.009202	-1.005393	0.388660
H	-7.874885	2.832714	0.705913
H	-8.007564	0.364145	0.900351

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	C6	1.414881
O1	C8	1.351385
O2	C5	1.432290
O2	C12	1.339107
O3	C11	1.376925
O3	C15	1.369409
N4	C12	1.315633
N4	C20	1.335056
C5	H25	1.092986
C5	C6	1.512737
C5	C7	1.517539
C6	H26	1.095092
C6	H27	1.095075
C7	H30	1.090386
C7	H28	1.089681
C7	H29	1.088536
C8	C10	1.390064
C8	C9	1.395846
C9	C13	1.380878
C9	H31	1.082695
C10	H32	1.081278
C10	C14	1.391052
C11	C13	1.390580
C11	C14	1.381699
C12	C16	1.399818
C13	H33	1.082830
C14	H34	1.082555
C15	C18	1.390057
C15	C17	1.390235
C16	H35	1.081744
C16	C19	1.376480
C17	H36	1.082252
C17	C22	1.388652
C18	H37	1.082829
C18	C23	1.386508
C19	H38	1.082032
C19	C21	1.394360
C20	H39	1.083558
C20	C21	1.377910
C21	H40	1.080505
C22	H41	1.082228
C22	C24	1.387773
C23	H42	1.082159
C23	C24	1.388930
C24	H43	1.081707

Solvation input


CPCM Dielectric	-0.02888270Eh
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	-1054.06787077	Eh
Nuclear Repulsion	1819.82663231	Eh
Electronic Energy	-2873.89450308	Eh
One Electron Energy	-5046.99070562	Eh
Two Electron Energy	2173.09620254	Eh
Potential Energy	-2103.54021681	Eh
Kinetic Energy	1049.47234604	Eh
Virial Ratio	2.00437889
Dispersion correction	-0.017167706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84520	-5.23902	0.60618
y	-2.03275	1.16101	-0.87174
z	1.55557	-1.88385	-0.32828
μ [Debye]			2.82490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06787077	Eh
Final Single Point Energy	-1054.08503848
CPCM Dielectric	-0.0288827	Eh
Nuclear Repulsion	1819.82663231	Eh
Dispersion correction	-0.017167706	Eh

Report data

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