Pyriproxyfen_CONF15_water

Title:	Pyriproxyfen_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349083
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_CONF15_water
O	2.630391	1.327619	1.052962
O	3.724704	-1.101812	0.285869
O	-2.489127	1.742980	-0.947202
N	1.669845	-1.581851	-0.633087
C	3.939488	0.022368	-0.576182
C	3.792540	1.300466	0.243786
C	5.336648	-0.074684	-1.147504
C	1.398273	1.443122	0.495778
C	1.151607	1.791960	-0.825829
C	0.323574	1.186280	1.346344
C	-1.216710	1.592345	-0.444994
C	2.476477	-1.599186	0.406805
C	-0.155503	1.850776	-1.293987
C	-0.977187	1.269966	0.885790
C	-3.464070	0.829211	-0.647566
C	2.124430	-2.147442	1.641633
C	-4.767832	1.306988	-0.603650
C	-3.200189	-0.520138	-0.443788
C	0.852286	-2.664645	1.777026
C	0.439085	-2.066576	-0.481331
C	-0.024838	-2.615955	0.697047
C	-5.810979	0.428547	-0.351084
C	-4.253477	-1.385009	-0.180429
C	-5.560294	-0.919516	-0.130627
H	3.217439	0.000956	-1.392803
H	4.621824	1.379123	0.948654
H	3.848600	2.169079	-0.420132
H	5.447050	-0.970787	-1.757315
H	5.537164	0.785803	-1.785994
H	6.092827	-0.092694	-0.361303
H	1.954799	2.005380	-1.517762
H	0.510951	0.922253	2.379579
H	-0.340674	2.109393	-2.328825
H	-1.795214	1.079257	1.568804
H	2.827838	-2.151502	2.463289
H	-4.961950	2.359279	-0.769363
H	-2.189095	-0.902776	-0.489475
H	0.539716	-3.091356	2.720970
H	-0.201111	-2.019753	-1.354838
H	-1.034751	-2.995003	0.767609
H	-6.824833	0.805502	-0.318780
H	-4.042828	-2.434166	-0.017178
H	-6.375125	-1.600477	0.075077

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	1.416366
O1	C8	1.357170
O2	C12	1.349102
O2	C5	1.432845
O3	C15	1.369405
O3	C11	1.376208
N4	C20	1.331450
N4	C12	1.316180
C5	H25	1.090267
C5	C6	1.525607
C5	C7	1.512575
C6	H26	1.091209
C6	H27	1.094723
C7	H30	1.090983
C7	H28	1.089522
C7	H29	1.090098
C8	C9	1.388948
C8	C10	1.394420
C9	H31	1.081405
C9	C13	1.389665
C10	C14	1.382423
C10	H32	1.082772
C11	C14	1.390067
C11	C13	1.383378
C12	C16	1.396181
C13	H33	1.082618
C14	H34	1.082611
C15	C17	1.389243
C15	C18	1.389929
C16	H35	1.081627
C16	C19	1.379920
C17	H36	1.082801
C17	C22	1.386940
C18	H37	1.082040
C18	C23	1.388083
C19	H38	1.082041
C19	C21	1.392146
C20	H39	1.084001
C20	C21	1.380441
C21	H40	1.081009
C22	H41	1.082145
C22	C24	1.388783
C23	C24	1.388141
C23	H42	1.082476
C24	H43	1.081652

Solvation input


CPCM Dielectric	-0.03086641Eh
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	-1054.06474872	Eh
Nuclear Repulsion	2021.49198986	Eh
Electronic Energy	-3075.55673857	Eh
One Electron Energy	-5450.46029458	Eh
Two Electron Energy	2374.90355601	Eh
Potential Energy	-2103.53238806	Eh
Kinetic Energy	1049.46763934	Eh
Virial Ratio	2.00438042
Dispersion correction	-0.023897530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42736	-6.21836	0.20901
y	-2.18138	1.88392	-0.29747
z	-1.50067	1.70953	0.20886
μ [Debye]			1.06572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06474872	Eh
Final Single Point Energy	-1054.08864625
CPCM Dielectric	-0.03086641	Eh
Nuclear Repulsion	2021.49198986	Eh
Dispersion correction	-0.023897530	Eh

Report data

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