Pyriproxyfen_CONF97_water

Title:	Pyriproxyfen_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348986
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_CONF97_water
O	2.396544	1.933847	-0.677408
O	3.029878	-0.312909	0.998469
O	-2.564870	-0.416853	-0.138844
N	3.270134	-2.025186	-0.523043
C	4.050505	0.458766	0.355991
C	3.526627	1.106232	-0.918381
C	4.518994	1.467441	1.383424
C	1.176722	1.327754	-0.573527
C	0.375336	1.672763	0.509692
C	0.699508	0.430377	-1.521314
C	-1.348698	0.210956	-0.288254
C	2.605747	-1.468697	0.466867
C	-0.885038	1.118913	0.654789
C	-0.564321	-0.126242	-1.377366
C	-3.684234	0.349624	0.059035
C	1.453409	-2.024513	1.032575
C	-3.850070	1.593694	-0.538064
C	-4.684592	-0.190898	0.856410
C	0.992393	-3.212995	0.511647
C	2.808740	-3.177256	-1.014553
C	1.681136	-3.812891	-0.541633
C	-5.027273	2.296730	-0.323412
C	-5.858718	0.520771	1.055478
C	-6.035068	1.768307	0.471957
H	4.888314	-0.183184	0.069170
H	4.307592	1.753796	-1.319647
H	3.315118	0.353077	-1.679416
H	5.326576	2.068283	0.965797
H	3.720209	2.142187	1.692795
H	4.905340	0.966576	2.271136
H	0.746248	2.368630	1.251591
H	1.294129	0.160639	-2.384477
H	-1.492169	1.385073	1.511170
H	-0.932393	-0.826790	-2.115999
H	0.943181	-1.523785	1.844350
H	-3.077232	2.014966	-1.168316
H	-4.542913	-1.160684	1.316526
H	0.100005	-3.671557	0.916778
H	3.378813	-3.605940	-1.830330
H	1.349354	-4.743289	-0.979747
H	-5.155149	3.265007	-0.789536
H	-6.635529	0.098079	1.679180
H	-6.949183	2.323396	0.634316

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	1.366055
O1	C6	1.421303
O2	C12	1.341020
O2	C5	1.431761
O3	C15	1.370992
O3	C11	1.376787
N4	C20	1.334815
N4	C12	1.315679
C5	C7	1.514109
C5	C6	1.522394
C5	H25	1.093750
C6	H27	1.091399
C6	H26	1.090990
C7	H30	1.090028
C7	H29	1.090436
C7	H28	1.089776
C8	C9	1.390904
C8	C10	1.389719
C9	C13	1.384321
C9	H31	1.082691
C10	C14	1.388456
C10	H32	1.082305
C11	C14	1.383877
C11	C13	1.388775
C12	C16	1.398871
C13	H33	1.082976
C14	H34	1.082508
C15	C18	1.388772
C15	C17	1.389870
C16	H35	1.081684
C16	C19	1.377095
C17	C22	1.387855
C17	H36	1.082574
C18	C23	1.387326
C18	H37	1.082712
C19	C21	1.394145
C19	H38	1.082020
C20	H39	1.083626
C20	C21	1.378106
C21	H40	1.080585
C22	H41	1.082213
C22	C24	1.388342
C23	C24	1.388504
C23	H42	1.082177
C24	H43	1.081707

Solvation input


CPCM Dielectric	-0.02736411Eh
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	-1054.06446970	Eh
Nuclear Repulsion	1990.58032720	Eh
Electronic Energy	-3044.64479690	Eh
One Electron Energy	-5388.90789646	Eh
Two Electron Energy	2344.26309957	Eh
Potential Energy	-2103.54403313	Eh
Kinetic Energy	1049.47956344	Eh
Virial Ratio	2.00436874
Dispersion correction	-0.022606037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18642	-5.07454	0.11188
y	3.11570	-3.41423	-0.29853
z	1.73363	-1.85885	-0.12522
μ [Debye]			0.87061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0644697	Eh
Final Single Point Energy	-1054.08707574
CPCM Dielectric	-0.02736411	Eh
Nuclear Repulsion	1990.5803272	Eh
Dispersion correction	-0.022606037	Eh

Report data

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