Pyriproxyfen_CONF98_water

Title:	Pyriproxyfen_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348985
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_CONF98_water
O	2.566952	1.944001	-0.853164
O	3.197269	-0.436731	0.684851
O	-2.363165	0.689953	1.281380
N	2.674581	-2.086344	-0.834829
C	4.126809	0.162488	-0.223249
C	3.415905	0.915187	-1.340614
C	5.009947	1.057999	0.619874
C	1.337932	1.587309	-0.374191
C	0.930461	2.149059	0.829283
C	0.474289	0.737049	-1.057610
C	-1.172149	1.002037	0.670979
C	2.434318	-1.471371	0.303107
C	-0.325460	1.870128	1.343918
C	-0.772086	0.433941	-0.530567
C	-3.503160	0.527672	0.539339
C	1.405272	-1.837672	1.176889
C	-4.404423	-0.430997	0.983228
C	-3.794156	1.310401	-0.571759
C	0.585440	-2.878303	0.801939
C	1.869165	-3.092474	-1.182140
C	0.812343	-3.526224	-0.411425
C	-5.601745	-0.610165	0.306287
C	-4.990445	1.110943	-1.246142
C	-5.898181	0.152985	-0.815014
H	4.741295	-0.607281	-0.699012
H	4.174457	1.405974	-1.952135
H	2.878499	0.226881	-1.994878
H	5.765123	1.526962	-0.009739
H	4.442440	1.847474	1.113028
H	5.529507	0.482086	1.385494
H	1.596242	2.813354	1.365705
H	0.758700	0.291551	-2.001748
H	-0.637258	2.313882	2.280933
H	-1.418215	-0.250152	-1.065483
H	1.254702	-1.299688	2.103143
H	-4.168520	-1.029783	1.853958
H	-3.102053	2.069343	-0.913366
H	-0.230831	-3.181788	1.444026
H	2.090734	-3.571290	-2.128742
H	0.186351	-4.341304	-0.745155
H	-6.300814	-1.358504	0.655936
H	-5.213210	1.717869	-2.113910
H	-6.828062	0.004570	-1.347267

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	1.420136
O1	C8	1.366431
O2	C5	1.430997
O2	C12	1.341008
O3	C15	1.369872
O3	C11	1.374229
N4	C20	1.334772
N4	C12	1.315605
C5	H25	1.093841
C5	C7	1.514176
C5	C6	1.523301
C6	H27	1.091161
C6	H26	1.090977
C7	H29	1.090200
C7	H30	1.089859
C7	H28	1.089325
C8	C9	1.389225
C8	C10	1.391360
C9	H31	1.082728
C9	C13	1.385637
C10	H32	1.082014
C10	C14	1.386759
C11	C14	1.387983
C11	C13	1.386835
C12	C16	1.398788
C13	H33	1.082651
C14	H34	1.082405
C15	C18	1.389922
C15	C17	1.388654
C16	H35	1.081686
C16	C19	1.376817
C17	H36	1.082758
C17	C22	1.387058
C18	H37	1.082449
C18	C23	1.387690
C19	H38	1.081978
C19	C21	1.394109
C20	H39	1.083703
C20	C21	1.378047
C21	H40	1.080554
C22	H41	1.082111
C22	C24	1.388376
C23	H42	1.082130
C23	C24	1.388359
C24	H43	1.081665

Solvation input


CPCM Dielectric	-0.02717996Eh
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	-1054.06363634	Eh
Nuclear Repulsion	2003.55531637	Eh
Electronic Energy	-3057.61895271	Eh
One Electron Energy	-5414.73495931	Eh
Two Electron Energy	2357.11600660	Eh
Potential Energy	-2103.54582385	Eh
Kinetic Energy	1049.48218751	Eh
Virial Ratio	2.00436544
Dispersion correction	-0.022785006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20776	-5.39011	-0.18235
y	-0.58337	-0.22811	-0.81148
z	-2.65215	1.99339	-0.65876
μ [Debye]			2.69685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06363634	Eh
Final Single Point Energy	-1054.08642134
CPCM Dielectric	-0.02717996	Eh
Nuclear Repulsion	2003.55531637	Eh
Dispersion correction	-0.022785006	Eh

Report data

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