Pyriproxyfen_CONF99_gas

Title:	Pyriproxyfen_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349239
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_CONF99_gas
O	2.315789	2.017610	-0.613633
O	3.156025	-0.156968	1.021991
O	-2.502124	-0.532418	0.169949
N	3.244882	-1.808786	-0.569228
C	4.100269	0.622927	0.296274
C	3.461153	1.256900	-0.936704
C	4.628549	1.653527	1.274497
C	1.134352	1.363778	-0.461332
C	0.664716	0.416287	-1.363127
C	0.349823	1.705801	0.635230
C	-1.327511	0.136230	-0.053812
C	2.687259	-1.297318	0.505668
C	-0.562751	-0.196272	-1.156609
C	-0.875858	1.099010	0.838742
C	-3.676027	0.155105	0.127771
C	1.597248	-1.880057	1.160843
C	-4.758482	-0.428083	0.776903
C	-3.831673	1.361517	-0.544702
C	1.088121	-3.045787	0.638854
C	2.743081	-2.941005	-1.057275
C	1.670275	-3.602357	-0.498621
C	-5.994146	0.195291	0.748969
C	-5.076232	1.975338	-0.559297
C	-6.161770	1.401568	0.083113
H	4.921649	-0.010544	-0.056559
H	4.178943	1.949067	-1.382305
H	3.249682	0.489522	-1.684132
H	5.402999	2.256196	0.800001
H	3.839691	2.323509	1.614128
H	5.069214	1.170836	2.145989
H	1.243344	0.139931	-2.234216
H	0.717229	2.441736	1.338080
H	-0.919620	-0.944038	-1.852323
H	-1.474961	1.363424	1.701046
H	1.164525	-1.403087	2.028641
H	-4.622631	-1.367276	1.297023
H	-2.996440	1.821278	-1.056276
H	0.234810	-3.519056	1.106303
H	3.232645	-3.331676	-1.942326
H	1.295721	-4.515966	-0.937491
H	-6.831476	-0.264573	1.257432
H	-5.192396	2.914127	-1.084963
H	-7.127248	1.888432	0.066055

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	1.358854
O1	C6	1.412414
O2	C12	1.336686
O2	C5	1.423551
O3	C11	1.369991
O3	C15	1.361071
N4	C20	1.331133
N4	C12	1.314513
C5	C7	1.515961
C5	C6	1.526639
C5	H25	1.095647
C6	H27	1.091896
C6	H26	1.092189
C7	H30	1.089346
C7	H29	1.089276
C7	H28	1.090013
C8	C9	1.389795
C8	C10	1.391012
C9	C13	1.387283
C9	H31	1.081656
C10	H32	1.081936
C10	C14	1.382717
C11	C13	1.382598
C11	C14	1.388376
C12	C16	1.398915
C13	H33	1.081909
C14	H34	1.082778
C15	C17	1.390392
C15	C18	1.389919
C16	C19	1.374994
C16	H35	1.080659
C17	C22	1.384284
C17	H36	1.082157
C18	C23	1.387774
C18	H37	1.081990
C19	C21	1.393744
C19	H38	1.081957
C20	H39	1.084256
C20	C21	1.378548
C21	H40	1.080546
C22	H41	1.082188
C22	C24	1.388008
C23	C24	1.385747
C23	H42	1.082194
C24	H43	1.081423

Total SCF energy

	Value	Units
Total Energy	-1054.05282450	Eh
Nuclear Repulsion	2001.10632968	Eh
Electronic Energy	-3055.15915418	Eh
One Electron Energy	-5408.56431551	Eh
Two Electron Energy	2353.40516132	Eh
Potential Energy	-2103.60011535	Eh
Kinetic Energy	1049.54729085	Eh
Virial Ratio	2.00429284
Dispersion correction	-0.023045281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07962	-4.83056	0.24907
y	3.26952	-3.47424	-0.20472
z	0.62163	-0.71360	-0.09197
μ [Debye]			0.85218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0528245	Eh
Final Single Point Energy	-1054.07586978
Nuclear Repulsion	2001.10632968	Eh
Dispersion correction	-0.023045281	Eh

Report data

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