Pyriproxyfen_CONF47_water

Title:	Pyriproxyfen_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349019
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_CONF47_water
O	2.873619	1.924777	-0.009587
O	2.689271	-0.744926	0.976297
O	-2.516960	1.202416	-0.943559
N	2.548440	-1.848722	-1.041695
C	3.954950	-0.169452	0.635991
C	3.808341	0.931071	-0.406982
C	4.538840	0.331610	1.940862
C	1.550906	1.700462	-0.262858
C	0.644192	2.001575	0.747777
C	1.078661	1.242824	-1.488287
C	-1.177642	1.346139	-0.667057
C	1.995615	-1.475397	0.092121
C	-0.716835	1.841291	0.545757
C	-0.281649	1.049749	-1.681126
C	-3.363522	0.624191	-0.036512
C	0.685215	-1.801263	0.457972
C	-2.956491	-0.327481	0.890923
C	-4.698723	1.000814	-0.117601
C	-0.068874	-2.529011	-0.434905
C	1.800253	-2.549398	-1.896936
C	0.493539	-2.912360	-1.651581
C	-3.898125	-0.891754	1.740898
C	-5.628532	0.421728	0.732453
C	-5.234141	-0.523758	1.669752
H	4.616684	-0.930098	0.210754
H	4.772348	1.431519	-0.510324
H	3.562183	0.513535	-1.383355
H	4.682226	-0.488310	2.644314
H	5.512883	0.784845	1.758490
H	3.901522	1.080144	2.412790
H	1.004926	2.368413	1.700299
H	1.754290	1.025302	-2.304626
H	-1.405548	2.093000	1.342193
H	-0.641870	0.680331	-2.632630
H	0.282041	-1.475581	1.407590
H	-1.921949	-0.635071	0.961331
H	-5.006052	1.740570	-0.845712
H	-1.090630	-2.791148	-0.192872
H	2.282545	-2.835556	-2.824272
H	-0.066861	-3.477398	-2.382372
H	-3.576321	-1.630639	2.462978
H	-6.666438	0.719623	0.663028
H	-5.960149	-0.969172	2.336356

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	1.420943
O1	C8	1.365296
O2	C5	1.431406
O2	C12	1.340341
O3	C11	1.375094
O3	C15	1.368848
N4	C12	1.315494
N4	C20	1.334979
C5	C7	1.514820
C5	H25	1.094212
C5	C6	1.523298
C6	H27	1.090062
C6	H26	1.091072
C7	H28	1.089804
C7	H30	1.090501
C7	H29	1.089698
C8	C10	1.390728
C8	C9	1.390749
C9	H31	1.082588
C9	C13	1.385243
C10	H32	1.081758
C10	C14	1.387411
C11	C14	1.385275
C11	C13	1.388682
C12	C16	1.398994
C13	H33	1.082586
C14	H34	1.082400
C15	C18	1.389670
C15	C17	1.389780
C16	H35	1.081847
C16	C19	1.376770
C17	H36	1.081594
C17	C22	1.388357
C18	C23	1.386534
C18	H37	1.082514
C19	C21	1.394118
C19	H38	1.082257
C20	C21	1.378202
C20	H39	1.083718
C21	H40	1.080450
C22	H41	1.082085
C22	C24	1.387596
C23	H42	1.082040
C23	C24	1.388531
C24	H43	1.081592

Solvation input


CPCM Dielectric	-0.02799707Eh
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	-1054.06393276	Eh
Nuclear Repulsion	2036.61600876	Eh
Electronic Energy	-3090.67994152	Eh
One Electron Energy	-5480.57557873	Eh
Two Electron Energy	2389.89563721	Eh
Potential Energy	-2103.54436967	Eh
Kinetic Energy	1049.48043691	Eh
Virial Ratio	2.00436740
Dispersion correction	-0.024391610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68051	-5.58400	0.09652
y	-2.66077	1.77773	-0.88304
z	4.49926	-4.41569	0.08357
μ [Debye]			2.26786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06393276	Eh
Final Single Point Energy	-1054.08832437
CPCM Dielectric	-0.02799707	Eh
Nuclear Repulsion	2036.61600876	Eh
Dispersion correction	-0.024391610	Eh

Report data

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