Pyriproxyfen_CONF409_water

Title:	Pyriproxyfen_CONF409_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349031
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_CONF409_water
O	1.742777	0.758920	0.518749
O	3.863073	-1.056751	0.936636
O	-3.340796	2.423782	-0.790590
N	4.073882	-2.280968	-1.005869
C	4.027307	0.166346	0.210755
C	2.734306	0.563802	-0.473101
C	4.521114	1.196454	1.205901
C	0.509624	1.153837	0.131746
C	0.115242	1.319481	-1.191286
C	-0.405403	1.405640	1.155637
C	-2.083216	1.966204	-0.462495
C	3.841917	-2.231931	0.288602
C	-1.186150	1.715921	-1.482266
C	-1.691226	1.815912	0.863470
C	-4.438057	1.779186	-0.284724
C	3.576127	-3.364309	1.066436
C	-4.440869	0.424382	0.024850
C	-5.589213	2.541035	-0.126325
C	3.557643	-4.588233	0.435143
C	4.049644	-3.475650	-1.600986
C	3.799152	-4.656064	-0.936114
C	-5.604377	-0.157218	0.509347
C	-6.746170	1.942952	0.349620
C	-6.759391	0.593748	0.677461
H	4.775028	0.040354	-0.575600
H	2.911049	1.485612	-1.038741
H	2.422893	-0.206567	-1.184318
H	4.653256	2.155004	0.704460
H	3.828573	1.340775	2.034782
H	5.487210	0.903432	1.616259
H	0.794360	1.139007	-2.012877
H	-0.098908	1.286863	2.187226
H	-1.489350	1.835601	-2.514555
H	-2.383327	2.019964	1.670742
H	3.391378	-3.271915	2.128092
H	-3.552969	-0.180171	-0.106785
H	-5.576564	3.594613	-0.374359
H	3.353717	-5.486316	1.003107
H	4.246046	-3.477948	-2.666560
H	3.791381	-5.596557	-1.468052
H	-5.602745	-1.211601	0.751939
H	-7.638753	2.541766	0.474292
H	-7.660754	0.132154	1.057271

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	1.415969
O1	C8	1.351443
O2	C5	1.431727
O2	C12	1.342179
O3	C11	1.377872
O3	C15	1.369447
N4	C12	1.316004
N4	C20	1.334922
C5	H25	1.092390
C5	C6	1.515745
C5	C7	1.515019
C6	H26	1.095865
C6	H27	1.093744
C7	H28	1.089827
C7	H29	1.089718
C7	H30	1.089769
C8	C9	1.390464
C8	C10	1.396077
C9	H31	1.081103
C9	C13	1.391206
C10	H32	1.082692
C10	C14	1.380951
C11	C13	1.381051
C11	C14	1.390837
C12	C16	1.399268
C13	H33	1.082531
C14	H34	1.082741
C15	C18	1.389483
C15	C17	1.389726
C16	C19	1.377266
C16	H35	1.081565
C17	H36	1.082210
C17	C22	1.388073
C18	C23	1.386642
C18	H37	1.082454
C19	H38	1.081999
C19	C21	1.394013
C20	H39	1.083525
C20	C21	1.377744
C21	H40	1.080530
C22	C24	1.387901
C22	H41	1.081932
C23	H42	1.082047
C23	C24	1.388527
C24	H43	1.081564

Solvation input


CPCM Dielectric	-0.02809081Eh
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	-1054.06826295	Eh
Nuclear Repulsion	1849.51999422	Eh
Electronic Energy	-2903.58825717	Eh
One Electron Energy	-5106.40712413	Eh
Two Electron Energy	2202.81886697	Eh
Potential Energy	-2103.54287106	Eh
Kinetic Energy	1049.47460811	Eh
Virial Ratio	2.00437710
Dispersion correction	-0.017481720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33782	-4.81780	0.52001
y	-1.01362	0.09758	-0.91603
z	1.44227	-1.65561	-0.21334
μ [Debye]			2.73175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06826295	Eh
Final Single Point Energy	-1054.08574467
CPCM Dielectric	-0.02809081	Eh
Nuclear Repulsion	1849.51999422	Eh
Dispersion correction	-0.017481720	Eh

Report data

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