Pyriproxyfen_CONF6_octanol

Title:	Pyriproxyfen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349123
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_CONF6_octanol
O	2.864644	1.617116	-0.618665
O	2.807674	-0.881523	1.024957
O	-2.625361	1.902298	-0.377905
N	2.205236	-1.491149	-1.113872
C	3.987135	-0.212898	0.567015
C	3.737281	1.280957	0.442426
C	5.074160	-0.479696	1.588973
C	1.523525	1.652627	-0.461705
C	0.786765	1.755362	-1.640774
C	0.851583	1.619236	0.757272
C	-1.256175	1.785242	-0.391672
C	1.978428	-1.505388	0.180116
C	-0.594973	1.815654	-1.608420
C	-0.534261	1.690746	0.786271
C	-3.382118	0.868743	0.085467
C	0.882983	-2.156134	0.761378
C	-2.917096	-0.437675	0.180122
C	-4.689891	1.177151	0.444398
C	0.000539	-2.800406	-0.077106
C	1.339422	-2.116827	-1.911640
C	0.221563	-2.781287	-1.453328
C	-3.770201	-1.428214	0.648630
C	-5.529597	0.175619	0.904052
C	-5.074769	-1.132069	1.014796
H	4.288098	-0.609595	-0.404366
H	3.411830	1.702411	1.398341
H	4.686984	1.758933	0.195801
H	6.008540	-0.011355	1.276175
H	4.813775	-0.084018	2.572666
H	5.257961	-1.549180	1.686992
H	1.305359	1.778440	-2.590828
H	1.376964	1.539787	1.698318
H	-1.155859	1.888461	-2.531623
H	-1.045124	1.671389	1.741099
H	0.742902	-2.146211	1.834140
H	-1.905810	-0.694452	-0.107849
H	-5.043145	2.197302	0.361579
H	-0.858636	-3.314656	0.334898
H	1.555357	-2.074641	-2.973140
H	-0.452193	-3.270634	-2.142778
H	-3.403240	-2.444003	0.723575
H	-6.545670	0.423229	1.183145
H	-5.730499	-1.910212	1.381413

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	1.414359
O1	C8	1.350740
O2	C5	1.431048
O2	C12	1.338138
O3	C11	1.374250
O3	C15	1.362215
N4	C12	1.313792
N4	C20	1.333244
C5	C7	1.515653
C5	H25	1.091571
C5	C6	1.519721
C6	H26	1.094219
C6	H27	1.091431
C7	H29	1.091794
C7	H30	1.089581
C7	H28	1.090987
C8	C9	1.394121
C8	C10	1.392310
C9	H31	1.082624
C9	C13	1.383431
C10	H32	1.080696
C10	C14	1.387991
C11	C13	1.385131
C11	C14	1.384788
C12	C16	1.400477
C13	H33	1.082681
C14	H34	1.083075
C15	C18	1.390761
C15	C17	1.389940
C16	H35	1.081915
C16	C19	1.377262
C17	H36	1.082387
C17	C22	1.388688
C18	C23	1.385444
C18	H37	1.082754
C19	H38	1.082766
C19	C21	1.393989
C20	H39	1.084062
C20	C21	1.378828
C21	H40	1.081087
C22	H41	1.082638
C22	C24	1.386967
C23	H42	1.082408
C23	C24	1.388949
C24	H43	1.081617

Solvation input


CPCM Dielectric	-0.02539678Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07381853	Eh
Nuclear Repulsion	2025.13717173	Eh
Electronic Energy	-3079.21099026	Eh
One Electron Energy	-5457.66250245	Eh
Two Electron Energy	2378.45151219	Eh
Potential Energy	-2103.57924614	Eh
Kinetic Energy	1049.50542761	Eh
Virial Ratio	2.00435290
Dispersion correction	-0.023504042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.99458	-6.42119	0.57339
y	-4.87565	4.04598	-0.82967
z	5.26445	-4.44611	0.81834
μ [Debye]			3.30121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07381853	Eh
Final Single Point Energy	-1054.09732257
CPCM Dielectric	-0.02539678	Eh
Nuclear Repulsion	2025.13717173	Eh
Dispersion correction	-0.023504042	Eh

Report data

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