Pyriproxyfen_CONF117_octanol

Title:	Pyriproxyfen_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349224
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_CONF117_octanol
O	2.414697	1.982941	-0.125286
O	2.727700	-0.838215	0.909690
O	-2.877077	0.723614	-1.004362
N	3.616056	-2.024237	-0.846937
C	3.764179	0.140879	0.781667
C	3.501589	1.108089	-0.364918
C	3.862002	0.830979	2.126162
C	1.136823	1.597781	-0.356262
C	0.152105	2.383243	0.241401
C	0.749670	0.534750	-1.165025
C	-1.568679	1.025748	-0.731573
C	2.677466	-1.873018	0.062754
C	-1.190887	2.112584	0.047612
C	-0.597504	0.244225	-1.333975
C	-3.839670	0.830886	-0.043330
C	1.593987	-2.748235	0.202463
C	-3.606357	0.555337	1.299512
C	-5.111131	1.184829	-0.478432
C	1.518372	-3.816402	-0.663672
C	3.528345	-3.064930	-1.675902
C	2.505727	-3.988209	-1.633169
C	-4.654585	0.656012	2.204055
C	-6.150904	1.267848	0.435383
C	-5.927846	1.012447	1.781776
H	4.714440	-0.352893	0.558135
H	4.378648	1.751375	-0.456816
H	3.404454	0.581458	-1.317035
H	2.923823	1.300809	2.421845
H	4.144710	0.120697	2.903576
H	4.629426	1.604045	2.093142
H	0.444279	3.223645	0.859163
H	1.469472	-0.085891	-1.680005
H	-1.931667	2.751063	0.512538
H	-0.887803	-0.594759	-1.954339
H	0.845131	-2.578172	0.964621
H	-2.622786	0.263892	1.645887
H	-5.281512	1.391271	-1.528097
H	0.692989	-4.512864	-0.590541
H	4.319004	-3.152094	-2.412672
H	2.476911	-4.812003	-2.332487
H	-4.469238	0.446415	3.249852
H	-7.139152	1.543933	0.090131
H	-6.738681	1.087346	2.494459

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	1.354496
O1	C6	1.415671
O2	C12	1.338148
O2	C5	1.431539
O3	C15	1.364432
O3	C11	1.370257
N4	C20	1.333386
N4	C12	1.315810
C5	C7	1.514422
C5	C6	1.522861
C5	H25	1.093971
C6	H27	1.092384
C6	H26	1.091556
C7	H29	1.090320
C7	H28	1.090114
C7	H30	1.089799
C8	C9	1.394210
C8	C10	1.390690
C9	H31	1.083176
C9	C13	1.383632
C10	C14	1.388462
C10	H32	1.080979
C11	C13	1.389629
C11	C14	1.384503
C12	C16	1.399804
C13	H33	1.082851
C14	H34	1.083060
C15	C17	1.390535
C15	C18	1.389677
C16	H35	1.081939
C16	C19	1.377276
C17	H36	1.082741
C17	C22	1.388206
C18	H37	1.083256
C18	C23	1.386751
C19	C21	1.394386
C19	H38	1.082435
C20	H39	1.084237
C20	C21	1.378411
C21	H40	1.080978
C22	C24	1.388005
C22	H41	1.082578
C23	C24	1.388437
C23	H42	1.082615
C24	H43	1.082118

Solvation input


CPCM Dielectric	-0.02272168Eh
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	-1054.07453361	Eh
Nuclear Repulsion	1943.55978351	Eh
Electronic Energy	-2997.63431712	Eh
One Electron Energy	-5294.29573140	Eh
Two Electron Energy	2296.66141428	Eh
Potential Energy	-2103.55407084	Eh
Kinetic Energy	1049.47953724	Eh
Virial Ratio	2.00437836
Dispersion correction	-0.020554982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07500	-4.65871	0.41629
y	-0.08567	-0.64399	-0.72965
z	5.22605	-5.02406	0.20199
μ [Debye]			2.19610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07453361	Eh
Final Single Point Energy	-1054.09508859
CPCM Dielectric	-0.02272168	Eh
Nuclear Repulsion	1943.55978351	Eh
Dispersion correction	-0.020554982	Eh

Report data

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