Pyriproxyfen_CONF13_octanol

Title:	Pyriproxyfen_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349220
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_CONF13_octanol
O	2.861804	1.635138	-0.690072
O	2.884719	-0.910359	1.005720
O	-2.610071	1.974140	-0.204241
N	1.982630	-1.439992	-1.046188
C	4.004832	-0.250129	0.406131
C	3.774565	1.250876	0.320264
C	5.206070	-0.544190	1.283548
C	1.530223	1.693848	-0.475044
C	0.755378	1.952679	-1.605523
C	0.901695	1.537173	0.757561
C	-1.241643	1.862454	-0.286329
C	1.946601	-1.512704	0.265471
C	-0.622969	2.030441	-1.514850
C	-0.480841	1.622324	0.845194
C	-3.346822	0.862797	0.079697
C	0.950380	-2.199205	0.970177
C	-4.659836	1.079558	0.486066
C	-2.854879	-0.431755	-0.041831
C	-0.038073	-2.822653	0.241839
C	1.017415	-2.046789	-1.736490
C	-0.015240	-2.748452	-1.150370
C	-5.475199	-0.002401	0.776837
C	-3.683959	-1.504438	0.259956
C	-4.992537	-1.301176	0.672134
H	4.177351	-0.645034	-0.597146
H	3.505150	1.660415	1.299089
H	4.720985	1.714038	0.035695
H	5.362816	-1.619175	1.373707
H	6.106700	-0.115295	0.844263
H	5.089330	-0.129393	2.286632
H	1.241346	2.082162	-2.564716
H	1.458829	1.338919	1.662052
H	-1.214383	2.222128	-2.401540
H	-0.960084	1.493679	1.808118
H	0.965789	-2.232874	2.051543
H	-5.035108	2.091782	0.573767
H	-1.839856	-0.616289	-0.368994
H	-0.824053	-3.364699	0.751913
H	1.077820	-1.956678	-2.815275
H	-0.776464	-3.219773	-1.756084
H	-6.494824	0.174259	1.094952
H	-3.295430	-2.510782	0.165063
H	-5.629890	-2.143051	0.908073

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	1.414768
O1	C8	1.350108
O2	C5	1.431804
O2	C12	1.338228
O3	C11	1.375430
O3	C15	1.363270
N4	C12	1.314167
N4	C20	1.332801
C5	C6	1.520990
C5	H25	1.091915
C5	C7	1.516346
C6	H27	1.091425
C6	H26	1.094717
C7	H28	1.090087
C7	H30	1.091724
C7	H29	1.089980
C8	C9	1.394762
C8	C10	1.392447
C9	H31	1.083043
C9	C13	1.383513
C10	H32	1.080651
C10	C14	1.387925
C11	C13	1.385728
C11	C14	1.384495
C12	C16	1.400125
C13	H33	1.082928
C14	H34	1.083257
C15	C17	1.391448
C15	C18	1.390195
C16	H35	1.082000
C16	C19	1.377027
C17	C22	1.385641
C17	H36	1.083106
C18	H37	1.082294
C18	C23	1.388920
C19	H38	1.082476
C19	C21	1.394372
C20	H39	1.084226
C20	C21	1.379219
C21	H40	1.080969
C22	H41	1.082608
C22	C24	1.389511
C23	C24	1.386933
C23	H42	1.082907
C24	H43	1.081961

Solvation input


CPCM Dielectric	-0.02501675Eh
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	-1054.07360957	Eh
Nuclear Repulsion	2031.45708704	Eh
Electronic Energy	-3085.53069661	Eh
One Electron Energy	-5470.28870217	Eh
Two Electron Energy	2384.75800556	Eh
Potential Energy	-2103.56456878	Eh
Kinetic Energy	1049.49095921	Eh
Virial Ratio	2.00436655
Dispersion correction	-0.023933446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35088	-6.69713	0.65375
y	-5.35941	4.43849	-0.92092
z	4.17958	-3.45116	0.72842
μ [Debye]			3.41593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07360957	Eh
Final Single Point Energy	-1054.09754302
CPCM Dielectric	-0.02501675	Eh
Nuclear Repulsion	2031.45708704	Eh
Dispersion correction	-0.023933446	Eh

Report data

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