Pyriproxyfen_CONF448_octanol

Title:	Pyriproxyfen_CONF448_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349154
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_CONF448_octanol
O	2.028303	1.051166	0.087550
O	3.995559	-0.867947	0.567226
O	-3.258076	2.571954	0.183594
N	3.301366	-2.714418	-0.615248
C	3.996810	-0.080317	-0.626778
C	2.587104	0.337357	-0.997655
C	4.928414	1.086799	-0.369391
C	0.722790	1.387173	0.036964
C	-0.101915	1.170547	-1.063810
C	0.192537	1.994503	1.174541
C	-1.959299	2.133152	0.121599
C	3.623592	-2.152315	0.529490
C	-1.438010	1.547041	-1.019229
C	-1.141111	2.358329	1.219596
C	-4.282936	1.729865	-0.134696
C	3.616894	-2.836519	1.751055
C	-5.450613	2.325195	-0.597884
C	-4.214186	0.350813	0.028671
C	3.255553	-4.165114	1.739464
C	2.955431	-4.002177	-0.608843
C	2.914333	-4.774255	0.532484
C	-6.552293	1.537548	-0.893985
C	-5.323747	-0.424758	-0.280085
C	-6.495539	0.158535	-0.740905
H	4.379326	-0.668259	-1.465683
H	2.634400	0.959800	-1.899519
H	1.983437	-0.544199	-1.234782
H	5.949773	0.736221	-0.216787
H	4.934691	1.752808	-1.232956
H	4.634554	1.669879	0.504135
H	0.273032	0.719680	-1.972241
H	0.829510	2.170330	2.032165
H	-2.061525	1.381063	-1.888944
H	-1.544846	2.822339	2.110578
H	3.889157	-2.329359	2.667031
H	-5.493444	3.400221	-0.720588
H	-3.314421	-0.123804	0.398615
H	3.236929	-4.728009	2.663814
H	2.692605	-4.428385	-1.570527
H	2.623339	-5.814103	0.485058
H	-7.458470	2.008109	-1.253327
H	-5.267184	-1.498031	-0.150376
H	-7.355268	-0.454189	-0.977581

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	1.414020
O1	C8	1.349008
O2	C5	1.430387
O2	C12	1.337679
O3	C11	1.372302
O3	C15	1.364097
N4	C20	1.333430
N4	C12	1.315376
C5	C7	1.515353
C5	H25	1.093506
C5	C6	1.516335
C6	H26	1.096828
C6	H27	1.094433
C7	H28	1.090581
C7	H30	1.090589
C7	H29	1.090574
C8	C9	1.392397
C8	C10	1.394310
C9	H31	1.081255
C9	C13	1.388843
C10	H32	1.082667
C10	C14	1.383118
C11	C14	1.387708
C11	C13	1.384470
C12	C16	1.400143
C13	H33	1.082924
C14	H34	1.082662
C15	C17	1.390119
C15	C18	1.390396
C16	H35	1.081827
C16	C19	1.376905
C17	C22	1.386276
C17	H36	1.082853
C18	C23	1.388512
C18	H37	1.082449
C19	C21	1.394376
C19	H38	1.082414
C20	C21	1.378558
C20	H39	1.084236
C21	H40	1.080838
C22	H41	1.082456
C22	C24	1.388644
C23	H42	1.082561
C23	C24	1.387690
C24	H43	1.081934

Solvation input


CPCM Dielectric	-0.02380920Eh
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	-1054.07805805	Eh
Nuclear Repulsion	1862.45044935	Eh
Electronic Energy	-2916.52850739	Eh
One Electron Energy	-5132.08509706	Eh
Two Electron Energy	2215.55658967	Eh
Potential Energy	-2103.56584208	Eh
Kinetic Energy	1049.48778403	Eh
Virial Ratio	2.00437382
Dispersion correction	-0.017536843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39083	-5.01436	0.37647
y	-2.71638	1.58245	-1.13393
z	-3.40764	2.91935	-0.48829
μ [Debye]			3.28075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07805805	Eh
Final Single Point Energy	-1054.09559489
CPCM Dielectric	-0.0238092	Eh
Nuclear Repulsion	1862.45044935	Eh
Dispersion correction	-0.017536843	Eh

Report data

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