Pyriproxyfen_CONF164_gas

Title:	Pyriproxyfen_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349337
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_CONF164_gas
O	1.953531	1.659444	-1.182763
O	3.023238	-0.349467	0.498743
O	-2.951653	0.028334	0.714146
N	4.096190	-2.177738	-0.374733
C	3.879918	0.516836	-0.233983
C	3.115339	1.819245	-0.406783
C	5.192753	0.735893	0.495691
C	0.779590	1.265718	-0.635765
C	0.463740	1.306220	0.717022
C	-0.183868	0.824216	-1.541373
C	-1.743393	0.471502	0.245076
C	3.097031	-1.670527	0.311354
C	-0.797046	0.916950	1.148968
C	-1.433721	0.426008	-1.107615
C	-4.094146	0.657106	0.327017
C	2.076192	-2.442754	0.876888
C	-5.275428	-0.060125	0.482025
C	-4.125347	1.954563	-0.170648
C	2.138519	-3.806207	0.701334
C	4.136671	-3.497511	-0.539461
C	3.192574	-4.359812	-0.023316
C	-6.483319	0.522001	0.138124
C	-5.344387	2.521005	-0.516222
C	-6.526758	1.814016	-0.367537
H	4.078468	0.088524	-1.220716
H	2.912132	2.281000	0.565642
H	3.747481	2.518044	-0.958416
H	5.825813	1.432445	-0.055735
H	5.030385	1.143227	1.494615
H	5.736758	-0.201806	0.589338
H	1.181093	1.624967	1.458637
H	0.063213	0.785976	-2.594087
H	-1.038832	0.950596	2.203288
H	-2.166670	0.074205	-1.822466
H	1.266895	-1.967048	1.413362
H	-5.236584	-1.069034	0.871305
H	-3.213272	2.524587	-0.286955
H	1.366759	-4.439637	1.118519
H	4.974209	-3.875813	-1.114397
H	3.272225	-5.425304	-0.183325
H	-7.397849	-0.043348	0.260935
H	-5.362730	3.531959	-0.901818
H	-7.471654	2.264192	-0.639658

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	1.406229
O1	C8	1.353649
O2	C5	1.421713
O2	C12	1.336323
O3	C15	1.360336
O3	C11	1.369787
N4	C12	1.313886
N4	C20	1.330629
C5	H25	1.093853
C5	C6	1.520102
C5	C7	1.517875
C6	H27	1.091889
C6	H26	1.095500
C7	H28	1.090881
C7	H30	1.088113
C7	H29	1.090932
C8	C10	1.394023
C8	C9	1.389761
C9	H31	1.079902
C9	C13	1.388413
C10	H32	1.081997
C10	C14	1.381611
C11	C14	1.388431
C11	C13	1.382395
C12	C16	1.399384
C13	H33	1.082212
C14	H34	1.082586
C15	C17	1.390638
C15	C18	1.389978
C16	C19	1.376121
C16	H35	1.081232
C17	H36	1.082102
C17	C22	1.384247
C18	H37	1.081820
C18	C23	1.387925
C19	H38	1.082077
C19	C21	1.393782
C20	H39	1.084036
C20	C21	1.378872
C21	H40	1.080380
C22	H41	1.082159
C22	C24	1.388122
C23	H42	1.082150
C23	C24	1.385620
C24	H43	1.081451

Total SCF energy

	Value	Units
Total Energy	-1054.05418618	Eh
Nuclear Repulsion	1913.98230739	Eh
Electronic Energy	-2968.03649357	Eh
One Electron Energy	-5234.22143520	Eh
Two Electron Energy	2266.18494164	Eh
Potential Energy	-2103.58927634	Eh
Kinetic Energy	1049.53509017	Eh
Virial Ratio	2.00430581
Dispersion correction	-0.019440855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03594	-6.48452	0.55141
y	2.50937	-2.58368	-0.07431
z	0.50451	-0.39854	0.10597
μ [Debye]			1.43968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05418618	Eh
Final Single Point Energy	-1054.07362703
Nuclear Repulsion	1913.98230739	Eh
Dispersion correction	-0.019440855	Eh

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