Pyriproxyfen_CONF124_water

Title:	Pyriproxyfen_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349085
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_CONF124_water
O	2.303813	1.988714	-0.284272
O	2.780636	-0.696662	1.029505
O	-2.952620	0.564988	-1.156202
N	3.872705	-2.102883	-0.432137
C	3.754302	0.328415	0.797044
C	3.425263	1.137579	-0.447824
C	3.807461	1.166448	2.057388
C	1.036694	1.549135	-0.491224
C	0.027692	2.403467	-0.046844
C	0.683469	0.370278	-1.138872
C	-1.650551	0.905269	-0.873597
C	2.838627	-1.846174	0.340111
C	-1.306107	2.095186	-0.244335
C	-0.656994	0.048569	-1.313793
C	-3.947718	0.799097	-0.244552
C	1.761906	-2.725274	0.502922
C	-5.196940	1.121700	-0.759097
C	-3.760828	0.672913	1.127064
C	1.800116	-3.920696	-0.180630
C	3.892363	-3.266066	-1.086414
C	2.891035	-4.208578	-0.999375
C	-6.264260	1.320573	0.104141
C	-4.835746	0.887430	1.978856
C	-6.088864	1.212082	1.476878
H	4.734219	-0.122059	0.624954
H	4.268577	1.802788	-0.639457
H	3.327861	0.496360	-1.326787
H	4.522972	1.978831	1.931235
H	2.841055	1.603575	2.307966
H	4.138250	0.564374	2.903221
H	0.292512	3.328989	0.448793
H	1.422497	-0.316395	-1.526154
H	-2.064413	2.788564	0.096148
H	-0.920349	-0.875367	-1.812912
H	0.930042	-2.465562	1.143394
H	-5.331327	1.212650	-1.829475
H	-2.794209	0.409253	1.536623
H	0.984793	-4.625244	-0.082442
H	4.757320	-3.441587	-1.715051
H	2.955702	-5.133626	-1.554035
H	-7.235321	1.570938	-0.302447
H	-4.687836	0.792469	3.046598
H	-6.920499	1.376332	2.148690

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	1.357074
O1	C6	1.417332
O2	C12	1.341643
O2	C5	1.432776
O3	C11	1.375151
O3	C15	1.369720
N4	C12	1.315897
N4	C20	1.334713
C5	H25	1.092144
C5	C7	1.514461
C5	C6	1.520759
C6	H27	1.092348
C6	H26	1.091057
C7	H30	1.089655
C7	H29	1.089867
C7	H28	1.089879
C8	C9	1.394791
C8	C10	1.390654
C9	C13	1.383134
C9	H31	1.082763
C10	C14	1.389581
C10	H32	1.080588
C11	C13	1.389430
C11	C14	1.383786
C12	C16	1.399519
C13	H33	1.082465
C14	H34	1.082651
C15	C18	1.390029
C15	C17	1.389023
C16	C19	1.377584
C16	H35	1.081505
C17	H36	1.082608
C17	C22	1.387048
C18	H37	1.082408
C18	C23	1.388170
C19	H38	1.082026
C19	C21	1.394031
C20	H39	1.083579
C20	C21	1.377883
C21	H40	1.080529
C22	C24	1.388143
C22	H41	1.082107
C23	H42	1.082113
C23	C24	1.388411
C24	H43	1.081631

Solvation input


CPCM Dielectric	-0.02700626Eh
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	-1054.06499972	Eh
Nuclear Repulsion	1928.94151494	Eh
Electronic Energy	-2983.00651466	Eh
One Electron Energy	-5265.18502199	Eh
Two Electron Energy	2282.17850733	Eh
Potential Energy	-2103.52588574	Eh
Kinetic Energy	1049.46088602	Eh
Virial Ratio	2.00438712
Dispersion correction	-0.020202983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94847	-4.53755	0.41092
y	0.80120	-1.49113	-0.68993
z	5.08364	-4.85646	0.22718
μ [Debye]			2.12124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06499972	Eh
Final Single Point Energy	-1054.0852027
CPCM Dielectric	-0.02700626	Eh
Nuclear Repulsion	1928.94151494	Eh
Dispersion correction	-0.020202983	Eh

Report data

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