Pyriproxyfen_CONF114_octanol

Title:	Pyriproxyfen_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349227
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_CONF114_octanol
O	2.485904	2.000182	-0.107592
O	2.664831	-0.806041	0.909803
O	-2.813473	0.800588	-1.024259
N	3.484644	-2.025604	-0.857397
C	3.759931	0.109401	0.797831
C	3.555610	1.101419	-0.338442
C	3.891911	0.776608	2.151179
C	1.203977	1.632587	-0.350010
C	0.224029	2.362069	0.320960
C	0.811527	0.640505	-1.242073
C	-1.502558	1.084144	-0.744744
C	2.550557	-1.822127	0.046640
C	-1.120068	2.103235	0.118660
C	-0.536037	0.359471	-1.421363
C	-3.758646	0.805892	-0.040524
C	1.405814	-2.619479	0.162328
C	-3.497324	0.409291	1.266552
C	-5.041495	1.183771	-0.417709
C	1.263425	-3.667331	-0.720173
C	3.331234	-3.044690	-1.703459
C	2.246302	-3.894868	-1.682751
C	-4.528842	0.413777	2.195424
C	-6.064232	1.169756	0.518530
C	-5.812964	0.794358	1.831269
H	4.679912	-0.437922	0.572172
H	4.451568	1.721687	-0.400721
H	3.465196	0.590512	-1.299522
H	4.125298	0.041492	2.921687
H	4.706418	1.501036	2.130504
H	2.982881	1.301025	2.446891
H	0.519830	3.148579	1.004247
H	1.530123	0.066489	-1.810458
H	-1.858061	2.697260	0.642974
H	-0.830087	-0.426437	-2.105977
H	0.662196	-2.407460	0.918891
H	-2.504588	0.098919	1.567242
H	-5.234640	1.482215	-1.440836
H	0.390497	-4.304853	-0.664380
H	4.122311	-3.179451	-2.432519
H	2.166491	-4.704721	-2.394187
H	-4.320999	0.113003	3.214396
H	-7.061923	1.462993	0.217695
H	-6.610496	0.795892	2.562579

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	1.355444
O1	C6	1.416099
O2	C12	1.338110
O2	C5	1.431718
O3	C15	1.364227
O3	C11	1.370048
N4	C20	1.333376
N4	C12	1.315752
C5	C7	1.514640
C5	C6	1.522157
C5	H25	1.094006
C6	H27	1.092188
C6	H26	1.091491
C7	H28	1.090205
C7	H29	1.090250
C7	H30	1.090318
C8	C10	1.390691
C8	C9	1.393787
C9	H31	1.083041
C9	C13	1.383661
C10	H32	1.081173
C10	C14	1.388184
C11	C13	1.389357
C11	C14	1.384604
C12	C16	1.399854
C13	H33	1.082776
C14	H34	1.082965
C15	C18	1.389519
C15	C17	1.390694
C16	C19	1.377344
C16	H35	1.081807
C17	H36	1.082714
C17	C22	1.388111
C18	H37	1.083126
C18	C23	1.386626
C19	C21	1.394409
C19	H38	1.082382
C20	H39	1.084201
C20	C21	1.378517
C21	H40	1.080913
C22	H41	1.082575
C22	C24	1.387955
C23	H42	1.082533
C23	C24	1.388288
C24	H43	1.082069

Solvation input


CPCM Dielectric	-0.02283854Eh
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	-1054.07447972	Eh
Nuclear Repulsion	1955.69488498	Eh
Electronic Energy	-3009.76936470	Eh
One Electron Energy	-5318.57680160	Eh
Two Electron Energy	2308.80743690	Eh
Potential Energy	-2103.55972134	Eh
Kinetic Energy	1049.48524162	Eh
Virial Ratio	2.00437285
Dispersion correction	-0.020913320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09571	-4.71600	0.37971
y	-0.49822	-0.26855	-0.76678
z	5.34230	-5.13835	0.20394
μ [Debye]			2.23580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07447972	Eh
Final Single Point Energy	-1054.09539304
CPCM Dielectric	-0.02283854	Eh
Nuclear Repulsion	1955.69488498	Eh
Dispersion correction	-0.020913320	Eh

Report data

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