Pyriproxyfen_CONF104_gas

Title:	Pyriproxyfen_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349370
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_CONF104_gas
O	2.235923	2.032283	-0.474758
O	3.094244	-0.402584	0.871123
O	-2.659841	-0.376868	0.274727
N	3.483511	-1.837935	-0.876343
C	4.005054	0.539642	0.312929
C	3.377009	1.295614	-0.853885
C	4.414275	1.455232	1.449614
C	1.046256	1.395130	-0.334112
C	0.200513	1.870742	0.664223
C	0.613200	0.354951	-1.147418
C	-1.464134	0.254675	0.057668
C	2.823128	-1.536118	0.219657
C	-1.045396	1.306576	0.862266
C	-0.637767	-0.211728	-0.947904
C	-3.809143	0.352745	0.272019
C	1.819761	-2.347316	0.762512
C	-4.860784	-0.136034	1.037448
C	-3.969742	1.512458	-0.477557
C	1.524441	-3.520778	0.109151
C	3.186210	-2.979145	-1.494545
C	2.221940	-3.857883	-1.050316
C	-6.072025	0.535508	1.050042
C	-5.187120	2.176614	-0.449646
C	-6.242520	1.697203	0.310750
H	4.884946	0.020474	-0.081770
H	4.102060	2.028223	-1.214893
H	3.180033	0.614043	-1.684236
H	4.877596	0.886799	2.254744
H	5.140521	2.187483	1.097873
H	3.562198	1.995556	1.858526
H	0.535796	2.682187	1.296756
H	1.231566	-0.034931	-1.944369
H	-1.686069	1.678239	1.651902
H	-0.965110	-1.029957	-1.575548
H	1.292175	-2.036548	1.653036
H	-4.721187	-1.039918	1.615570
H	-3.157014	1.895788	-1.080391
H	0.749410	-4.171444	0.492274
H	3.753608	-3.190491	-2.393829
H	2.015886	-4.770721	-1.590304
H	-6.885907	0.149561	1.649761
H	-5.307777	3.078733	-1.034919
H	-7.187436	2.222869	0.326862

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	C8	1.356854
O1	C6	1.410140
O2	C12	1.335220
O2	C5	1.424410
O3	C15	1.361337
O3	C11	1.369553
N4	C20	1.331511
N4	C12	1.314692
C5	C7	1.515856
C5	C6	1.525578
C5	H25	1.095232
C6	H26	1.092127
C6	H27	1.092164
C7	H28	1.089044
C7	H30	1.088666
C7	H29	1.089654
C8	C9	1.392178
C8	C10	1.389596
C9	H31	1.082107
C9	C13	1.381953
C10	C14	1.387750
C10	H32	1.081441
C11	C14	1.382602
C11	C13	1.388962
C12	C16	1.399814
C13	H33	1.082645
C14	H34	1.081938
C15	C17	1.389509
C15	C18	1.390176
C16	C19	1.375175
C16	H35	1.080720
C17	C22	1.385003
C17	H36	1.081998
C18	C23	1.387044
C18	H37	1.082071
C19	C21	1.394456
C19	H38	1.082046
C20	H39	1.084121
C20	C21	1.378164
C21	H40	1.080425
C22	C24	1.387500
C22	H41	1.082138
C23	H42	1.082091
C23	C24	1.386328
C24	H43	1.081411

Total SCF energy

	Value	Units
Total Energy	-1054.05339163	Eh
Nuclear Repulsion	1969.85879167	Eh
Electronic Energy	-3023.91218330	Eh
One Electron Energy	-5346.03081292	Eh
Two Electron Energy	2322.11862962	Eh
Potential Energy	-2103.59736381	Eh
Kinetic Energy	1049.54397218	Eh
Virial Ratio	2.00429655
Dispersion correction	-0.021777326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12783	-4.78986	0.33797
y	3.01254	-3.27775	-0.26521
z	0.99903	-1.09635	-0.09732
μ [Debye]			1.11964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05339163	Eh
Final Single Point Energy	-1054.07516896
Nuclear Repulsion	1969.85879167	Eh
Dispersion correction	-0.021777326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License