Pyriproxyfen_CONF17_water

Title:	Pyriproxyfen_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349080
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_CONF17_water
O	2.664337	1.307180	0.957849
O	3.759950	-1.072286	0.049309
O	-2.557101	1.780846	-0.744803
N	1.644275	-1.518592	-0.742274
C	3.903841	0.084827	-0.783474
C	3.782575	1.330025	0.089156
C	5.266300	0.033904	-1.438627
C	1.403392	1.435266	0.471276
C	0.377441	1.126988	1.363643
C	1.084066	1.843396	-0.817383
C	-1.259598	1.609419	-0.319780
C	2.530594	-1.597773	0.227383
C	-0.946944	1.221866	0.977854
C	-0.246729	1.915772	-1.211097
C	-3.518143	0.856322	-0.434001
C	2.282571	-2.241203	1.441473
C	-3.252544	-0.503053	-0.319280
C	-4.813770	1.336203	-0.288123
C	1.030065	-2.786230	1.636458
C	0.434222	-2.032847	-0.532451
C	0.069290	-2.672090	0.635191
C	-4.295967	-1.376598	-0.045006
C	-5.847354	0.449841	-0.024882
C	-5.594646	-0.909381	0.104489
H	3.134592	0.078033	-1.555800
H	4.646717	1.396994	0.752095
H	3.790690	2.222925	-0.544095
H	5.410096	0.915141	-2.063936
H	6.068629	0.011980	-0.699769
H	5.358045	-0.843016	-2.078585
H	0.620893	0.812720	2.370704
H	1.847847	2.093021	-1.541247
H	-1.725857	0.990373	1.693132
H	-0.488330	2.222733	-2.220743
H	3.047789	-2.294407	2.204128
H	-2.248670	-0.887764	-0.444081
H	-5.009258	2.396683	-0.384228
H	0.797406	-3.285236	2.568018
H	-0.273133	-1.932991	-1.347939
H	-0.927930	-3.071015	0.756607
H	-4.085682	-2.434347	0.045791
H	-6.854702	0.828816	0.087277
H	-6.401703	-1.597411	0.317045

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	1.416194
O1	C8	1.357624
O2	C12	1.348764
O2	C5	1.432879
O3	C11	1.376062
O3	C15	1.369286
N4	C20	1.331432
N4	C12	1.316080
C5	H25	1.090081
C5	C6	1.525355
C5	C7	1.512651
C6	H26	1.091199
C6	H27	1.094689
C7	H29	1.090928
C7	H30	1.089473
C7	H28	1.090077
C8	C10	1.388950
C8	C9	1.394249
C9	C13	1.382690
C9	H31	1.082684
C10	H32	1.081505
C10	C14	1.389699
C11	C13	1.389893
C11	C14	1.383547
C12	C16	1.396256
C13	H33	1.082551
C14	H34	1.082581
C15	C18	1.389322
C15	C17	1.389822
C16	H35	1.081680
C16	C19	1.379799
C17	H36	1.082285
C17	C22	1.388178
C18	H37	1.082622
C18	C23	1.386805
C19	H38	1.082100
C19	C21	1.392355
C20	H39	1.084132
C20	C21	1.380288
C21	H40	1.080893
C22	H41	1.082265
C22	C24	1.388239
C23	H42	1.082105
C23	C24	1.388554
C24	H43	1.081622

Solvation input


CPCM Dielectric	-0.03074903Eh
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	-1054.06482559	Eh
Nuclear Repulsion	2017.38582937	Eh
Electronic Energy	-3071.45065496	Eh
One Electron Energy	-5442.26975258	Eh
Two Electron Energy	2370.81909762	Eh
Potential Energy	-2103.53199604	Eh
Kinetic Energy	1049.46717045	Eh
Virial Ratio	2.00438094
Dispersion correction	-0.023697853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34545	-6.10858	0.23686
y	-2.10100	1.76533	-0.33567
z	-1.98470	2.14408	0.15938
μ [Debye]			1.12006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06482559	Eh
Final Single Point Energy	-1054.08852344
CPCM Dielectric	-0.03074903	Eh
Nuclear Repulsion	2017.38582937	Eh
Dispersion correction	-0.023697853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License