Pyriproxyfen_CONF60_gas

Title:	Pyriproxyfen_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349260
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_CONF60_gas
O	2.193703	1.147878	1.242156
O	4.067214	-0.720502	0.359087
O	-2.606220	0.368308	-1.328099
N	2.216960	-1.596615	-0.683620
C	3.926555	0.495749	-0.365415
C	3.367115	1.553047	0.583473
C	5.295799	0.901088	-0.873980
C	1.034216	1.013591	0.558453
C	0.767375	1.585159	-0.677730
C	0.054325	0.239952	1.177304
C	-1.427377	0.604946	-0.671784
C	3.096271	-1.643178	0.289935
C	-0.465750	1.383651	-1.285782
C	-1.165454	0.032268	0.567692
C	-3.779154	0.684302	-0.713703
C	3.096496	-2.637213	1.273259
C	-3.890883	1.697415	0.231800
C	-4.901388	-0.040132	-1.097482
C	2.112802	-3.599684	1.208487
C	1.268104	-2.524301	-0.728203
C	1.164854	-3.549542	0.189877
C	-5.129467	1.970468	0.793181
C	-6.132122	0.248900	-0.532024
C	-6.254076	1.250662	0.420512
H	3.251191	0.343571	-1.209670
H	4.088993	1.742093	1.380473
H	3.234314	2.498919	0.043529
H	6.008313	1.021564	-0.056833
H	5.689140	0.151904	-1.559467
H	5.238403	1.846451	-1.414687
H	1.501206	2.190813	-1.191873
H	0.272944	-0.220694	2.131666
H	-0.672819	1.828773	-2.250106
H	-1.911444	-0.585179	1.051571
H	3.843552	-2.634115	2.054569
H	-3.023464	2.271240	0.530277
H	-4.800103	-0.824585	-1.835997
H	2.076719	-4.383797	1.953607
H	0.556071	-2.433360	-1.540210
H	0.374316	-4.282074	0.114164
H	-5.210812	2.759626	1.529198
H	-7.001001	-0.321226	-0.833596
H	-7.215439	1.468966	0.864899

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	1.405319
O1	C8	1.352735
O2	C12	1.341210
O2	C5	1.422658
O3	C11	1.369824
O3	C15	1.361289
N4	C12	1.312694
N4	C20	1.327749
C5	H25	1.091806
C5	C7	1.515839
C5	C6	1.526840
C6	H27	1.097201
C6	H26	1.091813
C7	H30	1.090582
C7	H28	1.090834
C7	H29	1.088984
C8	C9	1.387819
C8	C10	1.393442
C9	H31	1.081512
C9	C13	1.389579
C10	H32	1.082033
C10	C14	1.379355
C11	C13	1.381340
C11	C14	1.390275
C12	C16	1.398224
C13	H33	1.082096
C14	H34	1.082534
C15	C17	1.390272
C15	C18	1.389784
C16	H35	1.080994
C16	C19	1.377752
C17	C22	1.387010
C17	H36	1.082026
C18	H37	1.082141
C18	C23	1.384915
C19	H38	1.082284
C19	C21	1.392367
C20	C21	1.380091
C20	H39	1.083797
C21	H40	1.080410
C22	C24	1.386271
C22	H41	1.082178
C23	H42	1.082100
C23	C24	1.387705
C24	H43	1.081367

Total SCF energy

	Value	Units
Total Energy	-1054.05228285	Eh
Nuclear Repulsion	1974.07756251	Eh
Electronic Energy	-3028.12984536	Eh
One Electron Energy	-5354.57585429	Eh
Two Electron Energy	2326.44600893	Eh
Potential Energy	-2103.59849402	Eh
Kinetic Energy	1049.54621117	Eh
Virial Ratio	2.00429335
Dispersion correction	-0.021817942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96315	-5.56416	0.39899
y	2.91254	-2.88039	0.03215
z	-0.15296	0.34049	0.18753
μ [Debye]			1.12357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05228285	Eh
Final Single Point Energy	-1054.07410079
Nuclear Repulsion	1974.07756251	Eh
Dispersion correction	-0.021817942	Eh

Report data

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