Pyriproxyfen_CONF405_water

Title:	Pyriproxyfen_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349034
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_CONF405_water
O	1.733879	0.756666	0.410324
O	3.885386	-1.003400	0.962153
O	-3.381085	2.142993	-1.093532
N	4.091026	-2.377024	-0.878169
C	4.026392	0.161464	0.141478
C	2.725113	0.484905	-0.563659
C	4.514311	1.271650	1.049853
C	0.488507	1.072912	-0.013385
C	-0.415304	1.482878	0.967586
C	0.071348	1.013425	-1.338549
C	-2.126005	1.749379	-0.691721
C	3.899560	-2.228211	0.415123
C	-1.711662	1.827041	0.633481
C	-1.238614	1.340226	-1.668966
C	-4.489277	1.739522	-0.398184
C	3.714360	-3.301229	1.294398
C	-5.578122	2.602321	-0.418402
C	-4.569897	0.516355	0.257376
C	3.735262	-4.573872	0.768676
C	4.108219	-3.617977	-1.369644
C	3.937776	-4.747744	-0.599629
C	-6.752419	2.238978	0.223697
C	-5.749113	0.171824	0.904706
C	-6.843163	1.026070	0.893910
H	4.769743	-0.016143	-0.638998
H	2.885935	1.355927	-1.208777
H	2.423982	-0.349413	-1.202726
H	3.839798	1.451620	1.886380
H	5.499302	1.035292	1.451094
H	4.603698	2.197775	0.482635
H	-0.092633	1.543987	1.999307
H	0.739218	0.711255	-2.132874
H	-2.389786	2.158819	1.409481
H	-1.557908	1.285108	-2.701872
H	3.561076	-3.126846	2.350833
H	-5.505054	3.549451	-0.938041
H	-3.731001	-0.167577	0.269319
H	3.595785	-5.428470	1.417374
H	4.266313	-3.701613	-2.438341
H	3.959204	-5.729719	-1.049839
H	-7.598090	2.913930	0.203093
H	-5.808325	-0.778884	1.418338
H	-7.757563	0.748674	1.400900

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	1.415995
O1	C8	1.352957
O2	C5	1.431886
O2	C12	1.341493
O3	C15	1.369083
O3	C11	1.375358
N4	C12	1.315830
N4	C20	1.334844
C5	H25	1.092363
C5	C6	1.514978
C5	C7	1.515164
C6	H26	1.095774
C6	H27	1.093240
C7	H30	1.089694
C7	H28	1.089557
C7	H29	1.089526
C8	C9	1.395439
C8	C10	1.390547
C9	C13	1.382251
C9	H31	1.082728
C10	H32	1.080884
C10	C14	1.389955
C11	C13	1.390637
C11	C14	1.381983
C12	C16	1.399568
C13	H33	1.082638
C14	H34	1.082535
C15	C17	1.389394
C15	C18	1.390106
C16	C19	1.377113
C16	H35	1.081647
C17	H36	1.082783
C17	C22	1.386825
C18	H37	1.082429
C18	C23	1.388628
C19	H38	1.081943
C19	C21	1.394095
C20	H39	1.083560
C20	C21	1.377805
C21	H40	1.080474
C22	H41	1.082194
C22	C24	1.388728
C23	H42	1.082206
C23	C24	1.388092
C24	H43	1.081718

Solvation input


CPCM Dielectric	-0.02797654Eh
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	-1054.06794986	Eh
Nuclear Repulsion	1844.80716245	Eh
Electronic Energy	-2898.87511231	Eh
One Electron Energy	-5097.00978013	Eh
Two Electron Energy	2198.13466782	Eh
Potential Energy	-2103.53866191	Eh
Kinetic Energy	1049.47071205	Eh
Virial Ratio	2.00438053
Dispersion correction	-0.017381295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42131	-4.90349	0.51782
y	-0.28013	-0.55117	-0.83130
z	1.85330	-1.91663	-0.06333
μ [Debye]			2.49460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06794986	Eh
Final Single Point Energy	-1054.08533116
CPCM Dielectric	-0.02797654	Eh
Nuclear Repulsion	1844.80716245	Eh
Dispersion correction	-0.017381295	Eh

Report data

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