Pyriproxyfen_CONF71_gas

Title:	Pyriproxyfen_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349250
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_CONF71_gas
O	2.578502	1.343376	0.633272
O	3.678738	-1.061644	-0.493826
O	-2.854314	2.142388	0.309887
N	1.469567	-1.520059	-0.051696
C	3.310047	0.045020	-1.310393
C	3.430938	1.319662	-0.483452
C	4.263355	0.078205	-2.488683
C	1.254892	1.558380	0.470896
C	0.659976	2.022189	-0.697117
C	0.458760	1.302736	1.585305
C	-1.497675	1.944885	0.357330
C	2.742401	-1.746540	0.174463
C	-0.714029	2.213898	-0.748731
C	-0.908284	1.490736	1.528660
C	-3.640443	1.162514	-0.209967
C	3.200414	-2.706610	1.084356
C	-5.001397	1.444620	-0.280544
C	-3.159710	-0.063798	-0.654524
C	2.257544	-3.435211	1.773608
C	0.571399	-2.227032	0.625999
C	0.903409	-3.196403	1.549607
C	-5.873853	0.501313	-0.792628
C	-4.050187	-0.998420	-1.166628
C	-5.405913	-0.727304	-1.240451
H	2.285147	-0.082762	-1.666724
H	4.442574	1.386757	-0.077987
H	3.289202	2.196596	-1.126489
H	4.198944	-0.845545	-3.061645
H	4.012232	0.900854	-3.158555
H	5.297957	0.206981	-2.167633
H	1.239867	2.237672	-1.583914
H	0.924886	0.939788	2.491670
H	-1.174098	2.570163	-1.661448
H	-1.523042	1.282654	2.394686
H	4.260500	-2.857038	1.233333
H	-5.362482	2.403310	0.068238
H	-2.103525	-0.294383	-0.612938
H	2.571648	-4.185223	2.487748
H	-0.467241	-1.995097	0.418123
H	0.135936	-3.744330	2.076912
H	-6.930181	0.730395	-0.844004
H	-3.668787	-1.950124	-1.513343
H	-6.090780	-1.461358	-1.642174

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	1.405091
O1	C8	1.350754
O2	C5	1.423875
O2	C12	1.338813
O3	C11	1.371761
O3	C15	1.359559
N4	C12	1.312459
N4	C20	1.328829
C5	C6	1.524191
C5	C7	1.516003
C5	H25	1.092575
C6	H26	1.091930
C6	H27	1.096631
C7	H29	1.090203
C7	H30	1.090898
C7	H28	1.088921
C8	C9	1.390431
C8	C10	1.393229
C9	H31	1.081256
C9	C13	1.388274
C10	C14	1.381073
C10	H32	1.081898
C11	C14	1.387677
C11	C13	1.381970
C12	C16	1.399791
C13	H33	1.082423
C14	H34	1.082232
C15	C17	1.391676
C15	C18	1.390171
C16	H35	1.081020
C16	C19	1.376565
C17	H36	1.082182
C17	C22	1.383198
C18	H37	1.081862
C18	C23	1.388783
C19	H38	1.082209
C19	C21	1.393157
C20	H39	1.084334
C20	C21	1.379479
C21	H40	1.080412
C22	H41	1.082103
C22	C24	1.388889
C23	C24	1.384538
C23	H42	1.082321
C24	H43	1.081323

Total SCF energy

	Value	Units
Total Energy	-1054.05383251	Eh
Nuclear Repulsion	1980.33568455	Eh
Electronic Energy	-3034.38951705	Eh
One Electron Energy	-5366.87771402	Eh
Two Electron Energy	2332.48819696	Eh
Potential Energy	-2103.59283790	Eh
Kinetic Energy	1049.53900540	Eh
Virial Ratio	2.00430172
Dispersion correction	-0.021560108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40364	-4.72156	0.68208
y	-3.19279	2.73438	-0.45841
z	-6.74604	6.44788	-0.29816
μ [Debye]			2.22210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05383251	Eh
Final Single Point Energy	-1054.07539262
Nuclear Repulsion	1980.33568455	Eh
Dispersion correction	-0.021560108	Eh

Report data

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