Pyriproxyfen_CONF336_octanol

Title:	Pyriproxyfen_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349172
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_CONF336_octanol
O	1.819628	1.271845	1.127831
O	3.576435	-0.904720	0.666497
O	-3.191907	2.403429	-0.853574
N	3.181331	-2.624671	-0.806281
C	3.327011	0.048913	-0.370776
C	2.992136	1.346963	0.340029
C	4.546786	0.237903	-1.252260
C	0.612877	1.515698	0.569240
C	0.374694	1.654197	-0.794046
C	-0.453612	1.646856	1.460829
C	-1.958177	2.060394	-0.361168
C	3.554746	-2.212353	0.385384
C	-0.911651	1.918690	-1.252448
C	-1.727764	1.923536	1.003621
C	-4.293086	1.681074	-0.500528
C	3.936577	-3.082633	1.413147
C	-4.241383	0.333996	-0.160994
C	-5.510472	2.350672	-0.535331
C	3.922647	-4.434063	1.148153
C	3.168384	-3.936238	-1.044555
C	3.531080	-4.884050	-0.111539
C	-5.417798	-0.331499	0.155373
C	-6.677198	1.669424	-0.225149
C	-6.638454	0.327445	0.128992
H	2.482559	-0.286262	-0.978690
H	3.798036	1.602455	1.031892
H	2.929657	2.158771	-0.390421
H	4.829558	-0.689430	-1.748746
H	4.333212	0.971433	-2.031177
H	5.402978	0.595324	-0.677001
H	1.164523	1.555084	-1.526105
H	-0.274472	1.546728	2.524356
H	-1.087847	2.021758	-2.316047
H	-2.535263	2.040764	1.715989
H	4.235555	-2.697833	2.378694
H	-3.301532	-0.202492	-0.143936
H	-5.540034	3.398961	-0.805256
H	4.216969	-5.137842	1.915752
H	2.857947	-4.235657	-2.038955
H	3.510929	-5.936526	-0.357088
H	-5.372819	-1.379932	0.420261
H	-7.621207	2.197924	-0.253274
H	-7.550092	-0.199133	0.378227

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	1.414585
O1	C8	1.351938
O2	C5	1.430931
O2	C12	1.337684
O3	C15	1.363464
O3	C11	1.371943
N4	C12	1.315109
N4	C20	1.333098
C5	C6	1.517339
C5	C7	1.516767
C5	H25	1.093161
C6	H27	1.093843
C6	H26	1.092440
C7	H30	1.091667
C7	H28	1.089222
C7	H29	1.091051
C8	C10	1.396256
C8	C9	1.390849
C9	H31	1.081464
C9	C13	1.390961
C10	H32	1.083147
C10	C14	1.381685
C11	C14	1.390852
C11	C13	1.381911
C12	C16	1.399814
C13	H33	1.083010
C14	H34	1.083174
C15	C18	1.389821
C15	C17	1.390171
C16	C19	1.377236
C16	H35	1.081545
C17	H36	1.082326
C17	C22	1.388137
C18	C23	1.386204
C18	H37	1.082887
C19	H38	1.082192
C19	C21	1.393785
C20	H39	1.083907
C20	C21	1.378555
C21	H40	1.080928
C22	C24	1.387409
C22	H41	1.082313
C23	H42	1.082246
C23	C24	1.388461
C24	H43	1.081890

Solvation input


CPCM Dielectric	-0.02509579Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07695034	Eh
Nuclear Repulsion	1857.81418237	Eh
Electronic Energy	-2911.89113270	Eh
One Electron Energy	-5122.74918403	Eh
Two Electron Energy	2210.85805133	Eh
Potential Energy	-2103.56403794	Eh
Kinetic Energy	1049.48708760	Eh
Virial Ratio	2.00437343
Dispersion correction	-0.017738263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57781	-5.70981	0.86800
y	-2.64427	1.95386	-0.69041
z	-2.75630	2.65514	-0.10116
μ [Debye]			2.83079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07695034	Eh
Final Single Point Energy	-1054.0946886
CPCM Dielectric	-0.02509579	Eh
Nuclear Repulsion	1857.81418237	Eh
Dispersion correction	-0.017738263	Eh

Report data

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