Pyriproxyfen_CONF333_water

Title:	Pyriproxyfen_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349041
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_CONF333_water
O	2.203388	1.638062	0.381898
O	3.607594	-0.808114	0.180261
O	-3.251655	2.416294	0.418473
N	2.467733	-2.800901	-0.017053
C	2.922918	-0.271066	-0.956907
C	2.936290	1.232224	-0.760569
C	3.627782	-0.650528	-2.242973
C	0.853695	1.759007	0.308536
C	0.095584	1.562195	-0.842363
C	0.211387	2.129786	1.488645
C	-1.905527	2.136908	0.360770
C	3.416730	-2.084058	0.544873
C	-1.278839	1.761690	-0.815360
C	-1.159813	2.310772	1.517173
C	-4.151941	1.566479	-0.169312
C	4.262047	-2.573775	1.546662
C	-5.287804	2.144885	-0.719186
C	-3.984946	0.187252	-0.178764
C	4.082215	-3.874894	1.960694
C	2.307669	-4.059478	0.398105
C	3.078900	-4.646527	1.377210
C	-6.266125	1.335353	-1.276858
C	-4.968516	-0.608674	-0.748849
C	-6.110042	-0.043188	-1.300143
H	1.895342	-0.640402	-0.977594
H	3.958811	1.574470	-0.592026
H	2.580960	1.730189	-1.666720
H	3.680422	-1.731545	-2.364142
H	3.080133	-0.252363	-3.096689
H	4.642309	-0.251542	-2.274646
H	0.544984	1.265446	-1.779691
H	0.792060	2.276836	2.390217
H	-1.846316	1.623174	-1.726764
H	-1.646480	2.601174	2.439307
H	5.030868	-1.944005	1.973615
H	-5.405439	3.220445	-0.705744
H	-3.104584	-0.269809	0.254010
H	4.720158	-4.291334	2.728670
H	1.518855	-4.621705	-0.086895
H	2.908404	-5.672045	1.671803
H	-7.151270	1.789155	-1.702285
H	-4.838729	-1.682534	-0.754934
H	-6.872747	-0.671454	-1.739630

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	1.357085
O1	C6	1.416715
O2	C5	1.431905
O2	C12	1.340673
O3	C11	1.376026
O3	C15	1.370471
N4	C12	1.315378
N4	C20	1.334913
C5	C6	1.516116
C5	H25	1.092131
C5	C7	1.514857
C6	H26	1.091370
C6	H27	1.093315
C7	H28	1.089060
C7	H29	1.089626
C7	H30	1.090623
C8	C10	1.393806
C8	C9	1.392134
C9	H31	1.081020
C9	C13	1.389088
C10	H32	1.082422
C10	C14	1.383387
C11	C13	1.384488
C11	C14	1.386934
C12	C16	1.399273
C13	H33	1.082531
C14	H34	1.082363
C15	C18	1.389332
C15	C17	1.388200
C16	C19	1.377197
C16	H35	1.081658
C17	H36	1.082057
C17	C22	1.386886
C18	H37	1.082236
C18	C23	1.387770
C19	H38	1.081749
C19	C21	1.393740
C20	H39	1.083306
C20	C21	1.377705
C21	H40	1.080528
C22	C24	1.387544
C22	H41	1.081853
C23	H42	1.081692
C23	C24	1.388085
C24	H43	1.081474

Solvation input


CPCM Dielectric	-0.03012989Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06731851	Eh
Nuclear Repulsion	1874.79397532	Eh
Electronic Energy	-2928.86129382	Eh
One Electron Energy	-5156.94585147	Eh
Two Electron Energy	2228.08455765	Eh
Potential Energy	-2103.55198522	Eh
Kinetic Energy	1049.48466671	Eh
Virial Ratio	2.00436657
Dispersion correction	-0.017927059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69917	-4.01085	0.68832
y	-5.46266	4.39897	-1.06369
z	-7.57099	6.73120	-0.83979
μ [Debye]			3.86359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06731851	Eh
Final Single Point Energy	-1054.08524557
CPCM Dielectric	-0.03012989	Eh
Nuclear Repulsion	1874.79397532	Eh
Dispersion correction	-0.017927059	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License