Pyriproxyfen_CONF175_gas

Title:	Pyriproxyfen_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349331
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_CONF175_gas
O	1.907489	1.562827	-1.190372
O	3.015255	-0.365615	0.509728
O	-3.040172	-0.075118	0.586379
N	4.232119	-2.117527	-0.331015
C	3.862850	0.558779	-0.158337
C	3.029729	1.810769	-0.380890
C	5.104309	0.857185	0.662488
C	0.726957	1.158558	-0.668180
C	0.377373	1.204603	0.676559
C	-0.208233	0.697348	-1.594043
C	-1.812287	0.354425	0.154603
C	3.170212	-1.677173	0.305023
C	-0.892122	0.811743	1.078865
C	-1.465891	0.294277	-1.188226
C	-4.145572	0.657399	0.283201
C	2.161835	-2.513051	0.797647
C	-5.371385	0.049697	0.535764
C	-4.100318	1.947897	-0.230967
C	2.307046	-3.867638	0.603688
C	4.352633	-3.429831	-0.515048
C	3.428549	-4.350589	-0.068122
C	-6.544804	0.733361	0.271152
C	-5.287617	2.617285	-0.494892
C	-6.512879	2.019934	-0.250007
H	4.156990	0.150898	-1.129544
H	2.764952	2.277301	0.574031
H	3.638891	2.536371	-0.924107
H	5.725692	1.601048	0.161899
H	4.845289	1.241770	1.650052
H	5.702728	-0.042932	0.788588
H	1.073833	1.530837	1.434519
H	0.066308	0.652108	-2.639694
H	-1.161560	0.853705	2.126194
H	-2.179480	-0.068280	-1.917102
H	1.299266	-2.091271	1.294818
H	-5.392870	-0.954530	0.938189
H	-3.154554	2.435647	-0.424123
H	1.548134	-4.548909	0.965287
H	5.240600	-3.752230	-1.046800
H	3.574244	-5.407271	-0.239889
H	-7.493652	0.252565	0.469976
H	-5.245093	3.621601	-0.895615
H	-7.432313	2.549212	-0.459748

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	1.405759
O1	C8	1.352691
O2	C5	1.420997
O2	C12	1.336451
O3	C15	1.360297
O3	C11	1.370635
N4	C12	1.313812
N4	C20	1.330614
C5	H25	1.093676
C5	C6	1.520230
C5	C7	1.517900
C6	H27	1.092090
C6	H26	1.095278
C7	H28	1.090889
C7	H30	1.088217
C7	H29	1.090999
C8	C9	1.390199
C8	C10	1.394459
C9	H31	1.079809
C9	C13	1.388455
C10	C14	1.381614
C10	H32	1.082038
C11	C14	1.388091
C11	C13	1.382065
C12	C16	1.399355
C13	H33	1.082246
C14	H34	1.082551
C15	C17	1.391297
C15	C18	1.389893
C16	C19	1.376086
C16	H35	1.081251
C17	C22	1.383592
C17	H36	1.082072
C18	H37	1.081517
C18	C23	1.388314
C19	H38	1.082050
C19	C21	1.393678
C20	H39	1.084060
C20	C21	1.378938
C21	H40	1.080420
C22	C24	1.388487
C22	H41	1.082131
C23	C24	1.384942
C23	H42	1.082145
C24	H43	1.081427

Total SCF energy

	Value	Units
Total Energy	-1054.05429732	Eh
Nuclear Repulsion	1910.48051255	Eh
Electronic Energy	-2964.53480987	Eh
One Electron Energy	-5227.19084189	Eh
Two Electron Energy	2262.65603202	Eh
Potential Energy	-2103.59025799	Eh
Kinetic Energy	1049.53596067	Eh
Virial Ratio	2.00430508
Dispersion correction	-0.019353533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98682	-6.36735	0.61947
y	3.20268	-3.23747	-0.03479
z	1.09985	-0.96839	0.13147
μ [Debye]			1.61207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05429732	Eh
Final Single Point Energy	-1054.07365085
Nuclear Repulsion	1910.48051255	Eh
Dispersion correction	-0.019353533	Eh

Report data

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