Pyriproxyfen_CONF71_water

Title:	Pyriproxyfen_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348993
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_CONF71_water
O	2.733078	1.355663	0.519123
O	3.593550	-1.043276	-0.639026
O	-2.759425	1.460460	0.957623
N	1.404009	-1.682406	-0.313789
C	3.234941	0.048510	-1.495350
C	3.421548	1.344864	-0.719471
C	4.140196	0.020158	-2.706275
C	1.375957	1.407323	0.542128
C	0.582407	1.801236	-0.530513
C	0.771601	1.037925	1.740731
C	-1.393425	1.420854	0.784426
C	2.645290	-1.627497	0.119846
C	-0.799885	1.810716	-0.405370
C	-0.607269	1.037493	1.860280
C	-3.569214	0.842457	0.041075
C	3.061558	-2.188096	1.329583
C	-4.821704	1.406766	-0.164756
C	-3.199028	-0.318695	-0.628018
C	2.109895	-2.805871	2.113951
C	0.492959	-2.263103	0.465255
C	0.786076	-2.840052	1.683960
C	-5.708608	0.803577	-1.044245
C	-4.094673	-0.905654	-1.511573
C	-5.349482	-0.351599	-1.726020
H	2.199652	-0.062871	-1.819995
H	4.473938	1.467955	-0.458432
H	3.144894	2.195633	-1.349559
H	4.000110	-0.899040	-3.274216
H	3.902055	0.854519	-3.365815
H	5.191746	0.100634	-2.427139
H	1.013944	2.103655	-1.474947
H	1.385130	0.725934	2.576572
H	-1.403938	2.125450	-1.247263
H	-1.069694	0.736770	2.791699
H	4.097493	-2.130553	1.635385
H	-5.098719	2.311024	0.362335
H	-2.228335	-0.770451	-0.465934
H	2.394443	-3.250889	3.058324
H	-0.522287	-2.271801	0.085506
H	0.009180	-3.301930	2.276084
H	-6.682940	1.247379	-1.201694
H	-3.804652	-1.809591	-2.031296
H	-6.040292	-0.815686	-2.417014

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	1.417118
O1	C8	1.358299
O2	C12	1.347738
O2	C5	1.433139
O3	C15	1.370309
O3	C11	1.377506
N4	C12	1.315991
N4	C20	1.331965
C5	C7	1.512161
C5	C6	1.522283
C5	H25	1.090699
C6	H26	1.091246
C6	H27	1.094238
C7	H29	1.089891
C7	H30	1.090940
C7	H28	1.089544
C8	C10	1.392246
C8	C9	1.391204
C9	C13	1.387978
C9	H31	1.081498
C10	H32	1.082768
C10	C14	1.384043
C11	C14	1.386531
C11	C13	1.385603
C12	C16	1.396787
C13	H33	1.082923
C14	H34	1.082503
C15	C17	1.389080
C15	C18	1.390323
C16	H35	1.081660
C16	C19	1.379326
C17	C22	1.387060
C17	H36	1.082703
C18	H37	1.082866
C18	C23	1.388298
C19	H38	1.082058
C19	C21	1.392321
C20	H39	1.083979
C20	C21	1.379866
C21	H40	1.080514
C22	H41	1.082161
C22	C24	1.388604
C23	H42	1.082278
C23	C24	1.388348
C24	H43	1.081697

Solvation input


CPCM Dielectric	-0.03081124Eh
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	-1054.06512442	Eh
Nuclear Repulsion	2006.33820028	Eh
Electronic Energy	-3060.40332470	Eh
One Electron Energy	-5420.26054893	Eh
Two Electron Energy	2359.85722423	Eh
Potential Energy	-2103.53782033	Eh
Kinetic Energy	1049.47269591	Eh
Virial Ratio	2.00437594
Dispersion correction	-0.022924553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79263	-4.44107	0.35156
y	-1.31067	1.12743	-0.18324
z	-8.03926	7.43452	-0.60474
μ [Debye]			1.83798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06512442	Eh
Final Single Point Energy	-1054.08804897
CPCM Dielectric	-0.03081124	Eh
Nuclear Repulsion	2006.33820028	Eh
Dispersion correction	-0.022924553	Eh

Report data

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