Pyriproxyfen_CONF112_water

Title:	Pyriproxyfen_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349091
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_CONF112_water
O	2.528257	2.013439	-0.118100
O	2.648108	-0.786960	0.915959
O	-2.781003	0.831520	-1.036870
N	3.438074	-2.060019	-0.833649
C	3.765203	0.103010	0.802791
C	3.586494	1.094761	-0.336920
C	3.908989	0.773335	2.152841
C	1.239739	1.648401	-0.356079
C	0.264317	2.346008	0.353008
C	0.845512	0.689965	-1.283094
C	-1.464518	1.105648	-0.751681
C	2.494740	-1.795310	0.044307
C	-1.080797	2.089669	0.150316
C	-0.501905	0.410218	-1.463252
C	-3.717945	0.787145	-0.039399
C	1.300618	-2.518533	0.135141
C	-3.438756	0.325533	1.241386
C	-5.004967	1.180719	-0.382716
C	1.109897	-3.556397	-0.749880
C	3.234188	-3.067040	-1.685609
C	2.096443	-3.844474	-1.691833
C	-4.459291	0.279693	2.181251
C	-6.016458	1.117240	0.563931
C	-5.748363	0.676002	1.852574
H	4.673232	-0.464649	0.583176
H	4.493238	1.698486	-0.394440
H	3.491843	0.584057	-1.296855
H	3.011440	1.318537	2.443584
H	4.125637	0.038457	2.927943
H	4.737782	1.479159	2.127553
H	0.561772	3.104517	1.066258
H	1.563464	0.141660	-1.876862
H	-1.817587	2.657181	0.704410
H	-0.797944	-0.348232	-2.176911
H	0.555028	-2.257088	0.873902
H	-2.442030	0.002121	1.512875
H	-5.210755	1.533058	-1.385600
H	0.197287	-4.136410	-0.713356
H	4.030448	-3.253849	-2.396392
H	1.981934	-4.647234	-2.406168
H	-4.239618	-0.075815	3.179218
H	-7.017507	1.424406	0.290913
H	-6.537189	0.635487	2.591679

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	C8	1.360208
O1	C6	1.418350
O2	C12	1.341666
O2	C5	1.432744
O3	C15	1.369225
O3	C11	1.374631
N4	C20	1.334727
N4	C12	1.315582
C5	C7	1.514148
C5	C6	1.521331
C5	H25	1.093153
C6	H27	1.091445
C6	H26	1.090861
C7	H29	1.089846
C7	H30	1.088910
C7	H28	1.089666
C8	C10	1.390457
C8	C9	1.393165
C9	H31	1.082839
C9	C13	1.384242
C10	H32	1.081043
C10	C14	1.387893
C11	C13	1.388934
C11	C14	1.384406
C12	C16	1.399010
C13	H33	1.082566
C14	H34	1.082679
C15	C18	1.388954
C15	C17	1.389763
C16	C19	1.377243
C16	H35	1.081677
C17	H36	1.082481
C17	C22	1.388142
C18	H37	1.082713
C18	C23	1.386825
C19	C21	1.394108
C19	H38	1.081946
C20	H39	1.083577
C20	C21	1.378008
C21	H40	1.080653
C22	H41	1.081934
C22	C24	1.388091
C23	H42	1.082122
C23	C24	1.388224
C24	H43	1.081741

Solvation input


CPCM Dielectric	-0.02712929Eh
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	-1054.06465087	Eh
Nuclear Repulsion	1961.79609263	Eh
Electronic Energy	-3015.86074350	Eh
One Electron Energy	-5330.95141811	Eh
Two Electron Energy	2315.09067462	Eh
Potential Energy	-2103.54001171	Eh
Kinetic Energy	1049.47536085	Eh
Virial Ratio	2.00437294
Dispersion correction	-0.021175678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04126	-4.73341	0.30785
y	-0.60361	-0.20387	-0.80748
z	5.34990	-5.16198	0.18792
μ [Debye]			2.24788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06465087	Eh
Final Single Point Energy	-1054.08582654
CPCM Dielectric	-0.02712929	Eh
Nuclear Repulsion	1961.79609263	Eh
Dispersion correction	-0.021175678	Eh

Report data

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