Pyriproxyfen_CONF26_water

Title:	Pyriproxyfen_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349062
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_CONF26_water
O	2.434044	1.484003	-1.375295
O	3.370821	-0.363705	0.764473
O	-2.367460	0.501222	1.156528
N	2.495863	-1.998930	-0.610136
C	4.195480	0.179749	-0.275095
C	3.663104	1.548203	-0.665902
C	5.607459	0.283451	0.263025
C	1.267238	1.271135	-0.701397
C	0.331219	0.449940	-1.323403
C	0.959061	1.852952	0.522307
C	-1.191832	0.778305	0.496083
C	2.469760	-1.327430	0.520171
C	-0.894911	0.202528	-0.731740
C	-0.272164	1.607344	1.116148
C	-3.541727	0.546268	0.446200
C	1.539414	-1.567146	1.537752
C	-3.819308	1.576000	-0.445386
C	-4.471395	-0.456169	0.682848
C	0.587041	-2.538160	1.323406
C	1.561565	-2.931919	-0.803076
C	0.585269	-3.240968	0.119262
C	-5.041480	1.592400	-1.101886
C	-5.693234	-0.422504	0.024623
C	-5.982090	0.596168	-0.872894
H	4.182438	-0.477011	-1.145377
H	3.599554	2.199210	0.210946
H	4.371593	2.007912	-1.355879
H	5.984541	-0.698389	0.547743
H	6.271595	0.683140	-0.502770
H	5.662903	0.939446	1.133207
H	0.570420	-0.009782	-2.273693
H	1.657636	2.506896	1.026877
H	-1.601608	-0.454272	-1.223330
H	-0.508788	2.062124	2.069667
H	1.567788	-0.992797	2.453676
H	-3.096254	2.361545	-0.625848
H	-4.240792	-1.253432	1.377962
H	-0.155577	-2.744153	2.082958
H	1.607857	-3.459870	-1.748184
H	-0.149489	-4.004937	-0.090566
H	-5.258747	2.394345	-1.795235
H	-6.417294	-1.205014	0.210012
H	-6.932814	0.615788	-1.388500

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	1.420545
O1	C8	1.364144
O2	C5	1.433913
O2	C12	1.341775
O3	C11	1.376613
O3	C15	1.373134
N4	C12	1.314986
N4	C20	1.334394
C5	C6	1.519480
C5	C7	1.514600
C5	H25	1.090364
C6	H26	1.093943
C6	H27	1.090577
C7	H30	1.091155
C7	H29	1.089619
C7	H28	1.089617
C8	C10	1.389581
C8	C9	1.391900
C9	H31	1.082411
C9	C13	1.383717
C10	H32	1.081777
C10	C14	1.388843
C11	C14	1.384766
C11	C13	1.388247
C12	C16	1.399457
C13	H33	1.082805
C14	H34	1.082596
C15	C17	1.390081
C15	C18	1.387503
C16	H35	1.081480
C16	C19	1.376890
C17	H36	1.082799
C17	C22	1.387431
C18	C23	1.388267
C18	H37	1.082585
C19	C21	1.394240
C19	H38	1.082051
C20	C21	1.378177
C20	H39	1.083561
C21	H40	1.080530
C22	H41	1.082152
C22	C24	1.389123
C23	H42	1.082106
C23	C24	1.388044
C24	H43	1.081717

Solvation input


CPCM Dielectric	-0.02897052Eh
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	-1054.06412887	Eh
Nuclear Repulsion	2010.85187254	Eh
Electronic Energy	-3064.91600141	Eh
One Electron Energy	-5429.67578695	Eh
Two Electron Energy	2364.75978555	Eh
Potential Energy	-2103.53758220	Eh
Kinetic Energy	1049.47345333	Eh
Virial Ratio	2.00437427
Dispersion correction	-0.023285763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77646	-6.65512	0.12134
y	0.54250	-0.49392	0.04858
z	-1.00726	1.13797	0.13070
μ [Debye]			0.46983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06412887	Eh
Final Single Point Energy	-1054.08741463
CPCM Dielectric	-0.02897052	Eh
Nuclear Repulsion	2010.85187254	Eh
Dispersion correction	-0.023285763	Eh

Report data

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