Pyriproxyfen_CONF199_water

Title:	Pyriproxyfen_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349076
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_CONF199_water
O	1.312627	0.509767	-0.659456
O	4.541428	-0.520616	0.582227
O	-4.125813	0.277468	0.176137
N	4.062284	-2.580599	-0.337835
C	3.616449	0.111727	-0.306437
C	2.219070	-0.031157	0.284012
C	4.053443	1.555016	-0.434407
C	-0.011569	0.452232	-0.387072
C	-0.548465	-0.058756	0.788547
C	-0.867787	0.941583	-1.374287
C	-2.768398	0.399827	-0.016551
C	4.741155	-1.848027	0.517916
C	-1.927093	-0.074567	0.971174
C	-2.237569	0.911798	-1.195574
C	-4.947025	1.348336	-0.056066
C	5.693227	-2.373103	1.398421
C	-4.542087	2.665689	0.123974
C	-6.249351	1.056679	-0.442153
C	5.924138	-3.730309	1.358077
C	4.299387	-3.894120	-0.362723
C	5.212949	-4.520745	0.456616
C	-5.453187	3.689945	-0.096282
C	-7.150137	2.090598	-0.647966
C	-6.757126	3.412146	-0.482254
H	3.649370	-0.374871	-1.283968
H	1.987020	-1.084005	0.473685
H	2.161047	0.507832	1.237236
H	5.071405	1.618700	-0.820398
H	3.407757	2.086941	-1.132039
H	4.012102	2.071588	0.525748
H	0.079645	-0.445906	1.578685
H	-0.453963	1.337642	-2.292968
H	-2.339034	-0.473524	1.889098
H	-2.884640	1.280830	-1.981218
H	6.225803	-1.727666	2.083437
H	-3.532981	2.902043	0.435995
H	-6.553589	0.026592	-0.577342
H	6.653418	-4.174275	2.022861
H	3.725020	-4.465621	-1.082057
H	5.365889	-5.588575	0.395525
H	-5.135640	4.715016	0.043128
H	-8.163561	1.858039	-0.947793
H	-7.460358	4.216424	-0.650676

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	1.415758
O1	C8	1.353144
O2	C5	1.430094
O2	C12	1.343892
O3	C11	1.376472
O3	C15	1.369330
N4	C12	1.315233
N4	C20	1.334981
C5	C6	1.523717
C5	H25	1.092441
C5	C7	1.513414
C6	H26	1.094674
C6	H27	1.096591
C7	H28	1.090546
C7	H29	1.089286
C7	H30	1.091079
C8	C10	1.395409
C8	C9	1.389765
C9	H31	1.081076
C9	C13	1.390762
C10	C14	1.381712
C10	H32	1.082630
C11	C13	1.381465
C11	C14	1.390679
C12	C16	1.399084
C13	H33	1.082334
C14	H34	1.082646
C15	C17	1.389895
C15	C18	1.389309
C16	H35	1.081422
C16	C19	1.377300
C17	C22	1.388422
C17	H36	1.082366
C18	H37	1.082551
C18	C23	1.386637
C19	H38	1.082078
C19	C21	1.393991
C20	C21	1.377886
C20	H39	1.083491
C21	H40	1.080455
C22	H41	1.082147
C22	C24	1.387949
C23	C24	1.388671
C23	H42	1.082131
C24	H43	1.081556

Solvation input


CPCM Dielectric	-0.02587406Eh
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	-1054.06752601	Eh
Nuclear Repulsion	1818.40031245	Eh
Electronic Energy	-2872.46783846	Eh
One Electron Energy	-5043.88835383	Eh
Two Electron Energy	2171.42051537	Eh
Potential Energy	-2103.52919459	Eh
Kinetic Energy	1049.46166858	Eh
Virial Ratio	2.00438878
Dispersion correction	-0.017235361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61843	-4.68679	0.93165
y	4.13863	-4.31992	-0.18129
z	0.03674	0.48850	0.52524
μ [Debye]			2.75725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06752601	Eh
Final Single Point Energy	-1054.08476137
CPCM Dielectric	-0.02587406	Eh
Nuclear Repulsion	1818.40031245	Eh
Dispersion correction	-0.017235361	Eh

Report data

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