Pyriproxyfen_CONF96_gas

Title:	Pyriproxyfen_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349242
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_CONF96_gas
O	2.509247	1.919034	-0.827394
O	3.284647	-0.358476	0.697605
O	-2.361388	0.298941	1.167219
N	2.684228	-1.992450	-0.798197
C	4.168552	0.218785	-0.257332
C	3.400441	0.956942	-1.351515
C	5.087731	1.133166	0.527465
C	1.295575	1.491143	-0.388345
C	0.849590	1.963661	0.838976
C	0.475776	0.643488	-1.126966
C	-1.189152	0.719627	0.600618
C	2.508202	-1.391747	0.357557
C	-0.391987	1.590990	1.325814
C	-0.754102	0.246405	-0.628193
C	-3.529111	0.371020	0.473842
C	1.529091	-1.770616	1.282469
C	-4.534132	-0.504701	0.867690
C	-3.759439	1.285356	-0.547592
C	0.708119	-2.821500	0.947556
C	1.884720	-3.012184	-1.103134
C	0.882196	-3.468703	-0.274652
C	-5.767623	-0.463169	0.240191
C	-4.998488	1.308725	-1.171562
C	-6.006830	0.438922	-0.786830
H	4.755255	-0.564982	-0.749471
H	4.117254	1.502114	-1.969486
H	2.896502	0.239194	-2.001871
H	4.535280	1.944553	0.999915
H	5.616773	0.579813	1.302590
H	5.832704	1.573207	-0.135546
H	1.485571	2.623039	1.414587
H	0.789062	0.267810	-2.091691
H	-0.736482	1.959209	2.283412
H	-1.368115	-0.436519	-1.201068
H	1.418224	-1.229110	2.210987
H	-4.341133	-1.208061	1.667130
H	-2.986534	1.978028	-0.853338
H	-0.071992	-3.134994	1.628573
H	2.062819	-3.481175	-2.064358
H	0.254360	-4.296302	-0.571932
H	-6.545099	-1.147591	0.553491
H	-5.173659	2.022958	-1.965458
H	-6.969286	0.465468	-1.279210

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	1.412286
O1	C8	1.359726
O2	C5	1.423525
O2	C12	1.336469
O3	C15	1.359979
O3	C11	1.368266
N4	C20	1.331186
N4	C12	1.314381
C5	H25	1.095770
C5	C7	1.515549
C5	C6	1.527124
C6	H27	1.091824
C6	H26	1.092209
C7	H28	1.089385
C7	H29	1.089451
C7	H30	1.090048
C8	C9	1.388702
C8	C10	1.391456
C9	H31	1.081933
C9	C13	1.384705
C10	H32	1.081654
C10	C14	1.385298
C11	C13	1.385877
C11	C14	1.386789
C12	C16	1.399165
C13	H33	1.082246
C14	H34	1.082397
C15	C18	1.390104
C15	C17	1.389989
C16	H35	1.080586
C16	C19	1.374961
C17	H36	1.082159
C17	C22	1.384550
C18	C23	1.387489
C18	H37	1.081969
C19	H38	1.081959
C19	C21	1.393903
C20	H39	1.084262
C20	C21	1.378349
C21	H40	1.080497
C22	H41	1.082155
C22	C24	1.387718
C23	C24	1.386120
C23	H42	1.082167
C24	H43	1.081418

Total SCF energy

	Value	Units
Total Energy	-1054.05247519	Eh
Nuclear Repulsion	2011.95415969	Eh
Electronic Energy	-3066.00663488	Eh
One Electron Energy	-5430.25955923	Eh
Two Electron Energy	2364.25292435	Eh
Potential Energy	-2103.59706877	Eh
Kinetic Energy	1049.54459357	Eh
Virial Ratio	2.00429508
Dispersion correction	-0.023175214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27309	-5.16943	0.10366
y	0.32229	-0.74308	-0.42079
z	-2.66414	2.37189	-0.29225
μ [Debye]			1.32861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05247519	Eh
Final Single Point Energy	-1054.07565041
Nuclear Repulsion	2011.95415969	Eh
Dispersion correction	-0.023175214	Eh

Report data

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