Pyriproxyfen_CONF240_octanol

Title:	Pyriproxyfen_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349194
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_CONF240_octanol
O	2.755986	2.223942	-0.431521
O	2.166980	-0.677143	-0.153114
O	-2.734312	2.394472	-0.014905
N	3.016676	-2.761794	0.309999
C	3.479801	-0.108842	-0.120701
C	3.453529	1.128886	-1.000219
C	3.907381	0.179195	1.305887
C	1.398642	2.215375	-0.384602
C	0.587896	1.694539	-1.389978
C	0.810449	2.815023	0.723232
C	-1.367937	2.323310	-0.143738
C	1.988971	-1.986993	0.040398
C	-0.790314	1.748288	-1.266305
C	-0.569856	2.867312	0.847281
C	-3.445587	1.230940	0.048542
C	0.674897	-2.459493	-0.070809
C	-4.781560	1.296403	-0.330433
C	-2.899602	0.032528	0.495843
C	0.461517	-3.807439	0.110771
C	2.791567	-4.064801	0.483704
C	1.542328	-4.641420	0.396532
C	-5.569354	0.157655	-0.261901
C	-3.700346	-1.100372	0.551176
C	-5.034144	-1.048124	0.172783
H	4.190025	-0.799788	-0.585722
H	4.480879	1.474356	-1.121982
H	3.085067	0.877575	-1.999152
H	3.167565	0.778380	1.837683
H	4.058352	-0.744812	1.862281
H	4.851388	0.725504	1.313121
H	1.010183	1.241153	-2.276366
H	1.438079	3.232129	1.501083
H	-1.413440	1.336720	-2.050956
H	-1.019009	3.322911	1.720874
H	-0.135087	-1.778725	-0.299789
H	-5.197234	2.234992	-0.675855
H	-1.863917	-0.027519	0.805411
H	-0.539234	-4.211761	0.028405
H	3.662488	-4.671294	0.705263
H	1.413994	-5.704254	0.545727
H	-6.608582	0.214353	-0.559675
H	-3.269790	-2.031078	0.898655
H	-5.650739	-1.936091	0.217205

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	1.358182
O1	C6	1.417438
O2	C12	1.335979
O2	C5	1.430914
O3	C11	1.374279
O3	C15	1.365190
N4	C12	1.314982
N4	C20	1.333670
C5	C7	1.516886
C5	H25	1.094563
C5	C6	1.518622
C6	H27	1.093978
C6	H26	1.090699
C7	H28	1.090485
C7	H30	1.090713
C7	H29	1.089108
C8	C10	1.390268
C8	C9	1.392609
C9	C13	1.384791
C9	H31	1.081466
C10	H32	1.083028
C10	C14	1.386854
C11	C14	1.383832
C11	C13	1.387247
C12	C16	1.400862
C13	H33	1.083213
C14	H34	1.082808
C15	C17	1.390227
C15	C18	1.390816
C16	H35	1.082567
C16	C19	1.376757
C17	H36	1.083075
C17	C22	1.386385
C18	H37	1.082627
C18	C23	1.388422
C19	H38	1.082480
C19	C21	1.394753
C20	C21	1.378654
C20	H39	1.084170
C21	H40	1.080900
C22	H41	1.082534
C22	C24	1.388993
C23	H42	1.082744
C23	C24	1.387418
C24	H43	1.081965

Solvation input


CPCM Dielectric	-0.02392519Eh
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	-1054.07322963	Eh
Nuclear Repulsion	1962.22391237	Eh
Electronic Energy	-3016.29714201	Eh
One Electron Energy	-5331.43634117	Eh
Two Electron Energy	2315.13919917	Eh
Potential Energy	-2103.56412435	Eh
Kinetic Energy	1049.49089471	Eh
Virial Ratio	2.00436625
Dispersion correction	-0.020872503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46239	-5.13624	0.32615
y	-5.99652	4.62890	-1.36762
z	1.79245	-2.16519	-0.37274
μ [Debye]			3.69714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07322963	Eh
Final Single Point Energy	-1054.09410214
CPCM Dielectric	-0.02392519	Eh
Nuclear Repulsion	1962.22391237	Eh
Dispersion correction	-0.020872503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License