Pyriproxyfen_CONF127_gas

Title:	Pyriproxyfen_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349358
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_CONF127_gas
O	1.855581	1.902927	-0.371579
O	4.008959	-0.906103	0.296686
O	-3.432801	1.630489	1.122552
N	3.106475	-2.947756	-0.231741
C	2.968906	-0.262326	-0.438686
C	2.864125	1.116263	0.212755
C	3.307370	-0.187952	-1.914028
C	0.569964	1.754417	0.019129
C	-0.342228	2.640346	-0.555146
C	0.113230	0.817757	0.938877
C	-2.129220	1.659765	0.709643
C	4.030655	-2.239749	0.376964
C	-1.678305	2.598219	-0.212345
C	-1.234983	0.771723	1.274179
C	-4.428979	1.484255	0.206691
C	5.062524	-2.808939	1.133120
C	-5.679661	1.970938	0.568505
C	-4.252189	0.850491	-1.017725
C	5.093943	-4.180608	1.240652
C	3.151202	-4.272230	-0.116538
C	4.116940	-4.943153	0.603864
C	-6.751599	1.820076	-0.294705
C	-5.335103	0.713822	-1.874236
C	-6.586520	1.194940	-1.522665
H	2.033520	-0.814891	-0.314211
H	2.722048	1.017363	1.295039
H	3.796113	1.664630	0.059206
H	2.534812	0.361227	-2.451014
H	4.258857	0.321647	-2.074340
H	3.368398	-1.184900	-2.347099
H	0.014092	3.374965	-1.265248
H	0.779649	0.105816	1.405829
H	-2.370485	3.302156	-0.656698
H	-1.587451	0.039908	1.988991
H	5.799000	-2.179622	1.613005
H	-5.801724	2.461060	1.525521
H	-3.283827	0.461490	-1.303866
H	5.874056	-4.659275	1.818007
H	2.369923	-4.817382	-0.633631
H	4.110225	-6.021638	0.666370
H	-7.722617	2.200538	-0.005932
H	-5.193630	0.218714	-2.826042
H	-7.424773	1.082491	-2.196621

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	1.406217
O1	C8	1.351858
O2	C5	1.427211
O2	C12	1.336236
O3	C11	1.367726
O3	C15	1.361086
N4	C20	1.330227
N4	C12	1.313737
C5	H25	1.093512
C5	C7	1.515494
C5	C6	1.528353
C6	H27	1.092193
C6	H26	1.096041
C7	H30	1.088660
C7	H29	1.091201
C7	H28	1.089402
C8	C9	1.395262
C8	C10	1.389919
C9	C13	1.379996
C9	H31	1.082069
C10	H32	1.081212
C10	C14	1.390045
C11	C13	1.390713
C11	C14	1.380934
C12	C16	1.400180
C13	H33	1.082631
C14	H34	1.082009
C15	C18	1.390002
C15	C17	1.389955
C16	H35	1.081076
C16	C19	1.376236
C17	H36	1.082127
C17	C22	1.384537
C18	C23	1.387441
C18	H37	1.082092
C19	H38	1.082145
C19	C21	1.393380
C20	C21	1.379046
C20	H39	1.083962
C21	H40	1.080316
C22	H41	1.082135
C22	C24	1.387779
C23	H42	1.082165
C23	C24	1.386045
C24	H43	1.081448

Total SCF energy

	Value	Units
Total Energy	-1054.05599404	Eh
Nuclear Repulsion	1848.59127148	Eh
Electronic Energy	-2902.64726552	Eh
One Electron Energy	-5103.09323681	Eh
Two Electron Energy	2200.44597129	Eh
Potential Energy	-2103.58046318	Eh
Kinetic Energy	1049.52446914	Eh
Virial Ratio	2.00431769
Dispersion correction	-0.018034542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01091	-3.34261	0.66830
y	-3.05584	2.42726	-0.62858
z	-5.32591	5.32148	-0.00444
μ [Debye]			2.33203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05599404	Eh
Final Single Point Energy	-1054.07402859
Nuclear Repulsion	1848.59127148	Eh
Dispersion correction	-0.018034542	Eh

Report data

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