Pyriproxyfen_CONF486_octanol

Title:	Pyriproxyfen_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349144
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_CONF486_octanol
O	1.757624	0.273054	-0.187765
O	3.863254	-1.002582	1.089680
O	-3.571790	1.254353	-1.127447
N	4.177025	-1.564648	-1.124820
C	3.913594	0.396229	0.800738
C	2.500994	0.947535	0.804632
C	4.747242	1.054847	1.879891
C	0.446912	0.560389	-0.335097
C	-0.235554	1.530431	0.392691
C	-0.241219	-0.179327	-1.296328
C	-2.261952	1.018479	-0.798316
C	3.908026	-1.917351	0.112482
C	-1.585347	1.761590	0.154493
C	-1.586637	0.043195	-1.521014
C	-4.523683	1.415265	-0.163876
C	3.681236	-3.243495	0.499562
C	-4.473351	0.780952	1.072365
C	-5.607455	2.219523	-0.498068
C	3.742074	-4.216852	-0.472768
C	4.230055	-2.517933	-2.054165
C	4.021475	-3.855167	-1.789494
C	-5.515482	0.965970	1.971279
C	-6.644528	2.386305	0.406586
C	-6.603124	1.765287	1.648014
H	4.371935	0.563310	-0.175532
H	2.047417	0.806204	1.793440
H	2.540952	2.024132	0.602680
H	5.767408	0.671339	1.869701
H	4.798436	2.130953	1.713465
H	4.326586	0.886678	2.872691
H	0.262274	2.130041	1.142782
H	0.285628	-0.934774	-1.866408
H	-2.094097	2.531981	0.720760
H	-2.112844	-0.535895	-2.269702
H	3.465579	-3.483039	1.532383
H	-3.639829	0.143577	1.338917
H	-5.635685	2.705763	-1.465453
H	3.571332	-5.253113	-0.210838
H	4.451767	-2.186123	-3.062365
H	4.074529	-4.589571	-2.580822
H	-5.474400	0.471160	2.933281
H	-7.486042	3.012343	0.138405
H	-7.411105	1.900941	2.354838

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	1.349902
O1	C6	1.411515
O2	C5	1.429228
O2	C12	1.339299
O3	C15	1.363988
O3	C11	1.370999
N4	C20	1.332384
N4	C12	1.314411
C5	H25	1.091373
C5	C6	1.516375
C5	C7	1.514370
C6	H27	1.096103
C6	H26	1.097018
C7	H29	1.090102
C7	H28	1.089918
C7	H30	1.091276
C8	C10	1.394514
C8	C9	1.391552
C9	C13	1.390005
C9	H31	1.081666
C10	C14	1.382082
C10	H32	1.083171
C11	C14	1.389072
C11	C13	1.384866
C12	C16	1.399972
C13	H33	1.083045
C14	H34	1.082946
C15	C18	1.390351
C15	C17	1.390388
C16	C19	1.377153
C16	H35	1.081947
C17	H36	1.082615
C17	C22	1.388638
C18	C23	1.386267
C18	H37	1.083079
C19	H38	1.082403
C19	C21	1.393789
C20	H39	1.084307
C20	C21	1.379040
C21	H40	1.080909
C22	H41	1.082577
C22	C24	1.387938
C23	C24	1.388712
C23	H42	1.082585
C24	H43	1.082052

Solvation input


CPCM Dielectric	-0.02530163Eh
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	-1054.07743120	Eh
Nuclear Repulsion	1862.11195742	Eh
Electronic Energy	-2916.18938862	Eh
One Electron Energy	-5131.61570719	Eh
Two Electron Energy	2215.42631857	Eh
Potential Energy	-2103.55875050	Eh
Kinetic Energy	1049.48131930	Eh
Virial Ratio	2.00437941
Dispersion correction	-0.017694146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76762	-5.37392	0.39369
y	2.78197	-2.74573	0.03624
z	7.03589	-6.09059	0.94530
μ [Debye]			2.60444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0774312	Eh
Final Single Point Energy	-1054.09512535
CPCM Dielectric	-0.02530163	Eh
Nuclear Repulsion	1862.11195742	Eh
Dispersion correction	-0.017694146	Eh

Report data

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