Pyriproxyfen_CONF16_gas

Title:	Pyriproxyfen_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349342
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_CONF16_gas
O	2.613865	1.450122	0.842041
O	3.709440	-1.036260	0.316859
O	-2.583299	1.830518	-0.916315
N	1.611142	-1.490844	-0.498547
C	3.887369	-0.023482	-0.665256
C	3.737035	1.341540	0.008748
C	5.279111	-0.171643	-1.247886
C	1.366737	1.558752	0.332806
C	0.334948	1.506421	1.268263
C	1.056339	1.712862	-1.010933
C	-1.289636	1.716472	-0.481712
C	2.502322	-1.601753	0.459103
C	-0.982435	1.593241	0.868629
C	-0.271681	1.779146	-1.413860
C	-3.502213	0.894731	-0.555829
C	2.271246	-2.316171	1.639068
C	-4.834959	1.288130	-0.598018
C	-3.170165	-0.405659	-0.191636
C	1.041038	-2.915623	1.793096
C	0.426965	-2.068346	-0.334445
C	0.083327	-2.792188	0.789027
C	-5.830396	0.380743	-0.276890
C	-4.179398	-1.301105	0.131584
C	-5.510795	-0.918125	0.093662
H	3.145917	-0.149307	-1.456001
H	4.590841	1.510468	0.668352
H	3.761782	2.129543	-0.755119
H	5.469469	0.607745	-1.986758
H	6.046115	-0.098458	-0.475611
H	5.388572	-1.133514	-1.746499
H	0.580776	1.393338	2.315761
H	1.826245	1.756726	-1.768631
H	-1.772599	1.554766	1.607655
H	-0.513273	1.880488	-2.463728
H	3.038547	-2.379889	2.397818
H	-5.079293	2.303195	-0.882863
H	-2.135996	-0.720785	-0.150845
H	0.822648	-3.475307	2.693281
H	-0.275863	-1.943213	-1.151065
H	-0.893585	-3.245770	0.878768
H	-6.865097	0.695785	-0.310226
H	-3.915059	-2.312048	0.415120
H	-6.290566	-1.622498	0.349276

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	1.402740
O1	C8	1.351462
O2	C12	1.340578
O2	C5	1.421945
O3	C15	1.360166
O3	C11	1.369471
N4	C20	1.327672
N4	C12	1.312858
C5	C6	1.529760
C5	C7	1.516033
C5	H25	1.091266
C6	H26	1.092062
C6	H27	1.097749
C7	H29	1.090899
C7	H30	1.088941
C7	H28	1.090694
C8	C10	1.387707
C8	C9	1.393703
C9	C13	1.379400
C9	H31	1.081883
C10	H32	1.081104
C10	C14	1.389381
C11	C13	1.390316
C11	C14	1.381687
C12	C16	1.398609
C13	H33	1.082589
C14	H34	1.082063
C15	C17	1.390235
C15	C18	1.390650
C16	H35	1.080978
C16	C19	1.377127
C17	H36	1.082217
C17	C22	1.384691
C18	C23	1.387388
C18	H37	1.081884
C19	H38	1.082254
C19	C21	1.393055
C20	H39	1.084663
C20	C21	1.379936
C21	H40	1.080809
C22	H41	1.082113
C22	C24	1.387988
C23	H42	1.082716
C23	C24	1.385904
C24	H43	1.081445

Total SCF energy

	Value	Units
Total Energy	-1054.05175591	Eh
Nuclear Repulsion	2010.91624011	Eh
Electronic Energy	-3064.96799602	Eh
One Electron Energy	-5428.01363898	Eh
Two Electron Energy	2363.04564295	Eh
Potential Energy	-2103.59225161	Eh
Kinetic Energy	1049.54049569	Eh
Virial Ratio	2.00429832
Dispersion correction	-0.023032896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.66089	-6.17557	0.48532
y	-3.18075	2.81544	-0.36532
z	-1.83908	1.93138	0.09230
μ [Debye]			1.56173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05175591	Eh
Final Single Point Energy	-1054.07478881
Nuclear Repulsion	2010.91624011	Eh
Dispersion correction	-0.023032896	Eh

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