Pyriproxyfen_CONF60_water

Title:	Pyriproxyfen_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349001
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_CONF60_water
O	2.380253	1.202241	1.270616
O	3.986997	-0.822878	0.242776
O	-2.441586	0.566641	-1.316206
N	2.138076	-1.592518	-0.894398
C	3.983108	0.441665	-0.431938
C	3.568436	1.517536	0.564765
C	5.376686	0.711598	-0.954013
C	1.198099	1.121320	0.605028
C	0.949247	1.700772	-0.632668
C	0.189489	0.395777	1.235369
C	-1.274659	0.784861	-0.621693
C	2.884358	-1.597698	0.190161
C	-0.288965	1.533441	-1.239534
C	-1.039582	0.220584	0.626306
C	-3.646589	0.647847	-0.668620
C	2.621035	-2.403090	1.299453
C	-3.904340	1.593273	0.317124
C	-4.638028	-0.231813	-1.081438
C	1.506212	-3.215411	1.255104
C	1.054373	-2.365706	-0.913252
C	0.689956	-3.195552	0.128140
C	-5.167785	1.646777	0.889256
C	-5.898811	-0.159501	-0.507168
C	-6.169175	0.774753	0.483425
H	3.288954	0.405174	-1.272100
H	4.332838	1.619683	1.336769
H	3.496471	2.482294	0.053042
H	6.113585	0.724470	-0.149744
H	5.670702	-0.042730	-1.683053
H	5.405792	1.680891	-1.451565
H	1.701050	2.280975	-1.150398
H	0.378762	-0.059501	2.199200
H	-0.473626	1.979641	-2.208355
H	-1.798014	-0.371613	1.122634
H	3.267736	-2.378545	2.166035
H	-3.137003	2.286583	0.637463
H	-4.423849	-0.963737	-1.849735
H	1.265049	-3.848720	2.098623
H	0.453302	-2.321669	-1.813822
H	-0.198691	-3.806555	0.059967
H	-5.367947	2.383717	1.655893
H	-6.669395	-0.845841	-0.832843
H	-7.151658	0.825640	0.933012

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	1.417539
O1	C8	1.359060
O2	C5	1.433291
O2	C12	1.348676
O3	C11	1.375386
O3	C15	1.370399
N4	C12	1.316523
N4	C20	1.331385
C5	C7	1.512444
C5	C6	1.524096
C5	H25	1.090437
C6	H27	1.094439
C6	H26	1.091208
C7	H30	1.089924
C7	H28	1.090887
C7	H29	1.089475
C8	C9	1.389094
C8	C10	1.393211
C9	H31	1.081613
C9	C13	1.389048
C10	H32	1.082623
C10	C14	1.382847
C11	C13	1.383363
C11	C14	1.389666
C12	C16	1.395895
C13	H33	1.082501
C14	H34	1.082709
C15	C17	1.389949
C15	C18	1.388226
C16	H35	1.081568
C16	C19	1.380095
C17	C22	1.387981
C17	H36	1.082637
C18	H37	1.082527
C18	C23	1.387296
C19	C21	1.391659
C19	H38	1.082019
C20	C21	1.380558
C20	H39	1.083629
C21	H40	1.080586
C22	C24	1.388491
C22	H41	1.082071
C23	H42	1.082094
C23	C24	1.388237
C24	H43	1.081661

Solvation input


CPCM Dielectric	-0.03034930Eh
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	-1054.06463035	Eh
Nuclear Repulsion	1993.70509599	Eh
Electronic Energy	-3047.76972634	Eh
One Electron Energy	-5395.27002653	Eh
Two Electron Energy	2347.50030019	Eh
Potential Energy	-2103.54398715	Eh
Kinetic Energy	1049.47935680	Eh
Virial Ratio	2.00436909
Dispersion correction	-0.022675266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68843	-5.67092	0.01751
y	2.24740	-2.02890	0.21851
z	0.02462	0.39495	0.41957
μ [Debye]			1.20324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06463035	Eh
Final Single Point Energy	-1054.08730562
CPCM Dielectric	-0.0303493	Eh
Nuclear Repulsion	1993.70509599	Eh
Dispersion correction	-0.022675266	Eh

Report data

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