Pyriproxyfen_CONF511_gas

Title:	Pyriproxyfen_CONF511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349270
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_CONF511_gas
O	1.138785	0.195105	-0.052692
O	3.464846	-1.332380	0.235199
O	-4.117472	1.183456	1.223334
N	5.341689	-2.215943	-0.745915
C	3.027394	-0.871401	-1.040039
C	1.516500	-0.794032	-0.975211
C	3.686699	0.448636	-1.400237
C	-0.171295	0.395771	0.190207
C	-0.481504	1.332784	1.174430
C	-1.206027	-0.261754	-0.468646
C	-2.825750	0.941594	0.839214
C	4.630637	-1.974450	0.333150
C	-1.797889	1.608395	1.491319
C	-2.527015	0.009812	-0.139183
C	-5.014462	1.638045	0.305972
C	5.025378	-2.370252	1.617229
C	-6.354070	1.365810	0.557625
C	-4.649433	2.371943	-0.816764
C	6.215419	-3.049785	1.739493
C	6.488398	-2.876209	-0.609644
C	6.975943	-3.316963	0.602463
C	-7.324548	1.828365	-0.315021
C	-5.633766	2.825308	-1.682796
C	-6.972291	2.557368	-1.442066
H	3.274456	-1.614589	-1.804709
H	1.142321	-0.559786	-1.980928
H	1.110365	-1.772790	-0.690343
H	4.761775	0.319314	-1.511474
H	3.298833	0.815937	-2.351432
H	3.500802	1.207958	-0.642535
H	0.322794	1.843910	1.686986
H	-1.009000	-0.996567	-1.236717
H	-2.033082	2.336027	2.256946
H	-3.323608	-0.515520	-0.650618
H	4.403798	-2.143437	2.472118
H	-6.623919	0.794486	1.436073
H	-3.609508	2.594758	-1.016196
H	6.554398	-3.372972	2.715075
H	7.042341	-3.053493	-1.524549
H	7.914723	-3.848478	0.660307
H	-8.365264	1.610527	-0.113693
H	-5.344570	3.399112	-2.553494
H	-7.732818	2.913179	-2.123535

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	1.404315
O1	C8	1.347433
O2	C5	1.424815
O2	C12	1.334510
O3	C11	1.369157
O3	C15	1.361174
N4	C20	1.330211
N4	C12	1.314646
C5	C6	1.514262
C5	H25	1.094572
C5	C7	1.518856
C6	H27	1.097298
C6	H26	1.098339
C7	H29	1.090927
C7	H28	1.088525
C7	H30	1.088687
C8	C10	1.391796
C8	C9	1.393886
C9	H31	1.082062
C9	C13	1.381756
C10	H32	1.081066
C10	C14	1.388273
C11	C13	1.387935
C11	C14	1.383734
C12	C16	1.400478
C13	H33	1.082104
C14	H34	1.082636
C15	C18	1.390104
C15	C17	1.389961
C16	C19	1.375831
C16	H35	1.081037
C17	H36	1.082082
C17	C22	1.384664
C18	C23	1.387250
C18	H37	1.082065
C19	H38	1.082182
C19	C21	1.393778
C20	H39	1.084128
C20	C21	1.378828
C21	H40	1.080353
C22	H41	1.082163
C22	C24	1.387718
C23	H42	1.082128
C23	C24	1.386143
C24	H43	1.081389

Total SCF energy

	Value	Units
Total Energy	-1054.05708663	Eh
Nuclear Repulsion	1815.30619757	Eh
Electronic Energy	-2869.36328420	Eh
One Electron Energy	-5036.66750029	Eh
Two Electron Energy	2167.30421609	Eh
Potential Energy	-2103.58520281	Eh
Kinetic Energy	1049.52811619	Eh
Virial Ratio	2.00431524
Dispersion correction	-0.017201662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04229	-4.43689	0.60540
y	0.42785	-0.85503	-0.42718
z	-6.77820	6.38445	-0.39375
μ [Debye]			2.13273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05708663	Eh
Final Single Point Energy	-1054.07428829
Nuclear Repulsion	1815.30619757	Eh
Dispersion correction	-0.017201662	Eh

Report data

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