Pyriproxyfen_CONF504_gas

Title:	Pyriproxyfen_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349271
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_CONF504_gas
O	1.338535	0.471793	0.143052
O	3.220586	-1.598636	0.173739
O	-3.630795	2.815538	0.316408
N	5.195997	-2.438426	-0.637890
C	3.302162	-0.526909	-0.761186
C	1.881866	-0.075565	-1.029984
C	4.195330	0.585682	-0.239852
C	0.102368	1.006201	0.108062
C	-0.376885	1.528328	1.308379
C	-0.700531	1.069801	-1.027040
C	-2.423790	2.175385	0.234719
C	4.205100	-2.498564	0.223906
C	-1.632046	2.101680	1.372584
C	-1.956311	1.659392	-0.961112
C	-4.775333	2.148808	0.006586
C	4.110424	-3.482023	1.216600
C	-4.892171	0.764408	0.050740
C	-5.872965	2.932171	-0.332502
C	5.108627	-4.427036	1.278710
C	6.151393	-3.361094	-0.564551
C	6.162388	-4.376320	0.368432
C	-6.111807	0.175545	-0.251898
C	-7.083767	2.329055	-0.626598
C	-7.211197	0.947343	-0.593178
H	3.704218	-0.895911	-1.709917
H	1.911214	0.668676	-1.836646
H	1.281645	-0.923859	-1.382588
H	4.188903	1.428822	-0.932062
H	3.859436	0.943892	0.731804
H	5.223889	0.240594	-0.150707
H	0.246109	1.476424	2.191578
H	-0.367270	0.675146	-1.976815
H	-1.999268	2.506262	2.306662
H	-2.566590	1.714923	-1.853572
H	3.275693	-3.485453	1.903448
H	-4.046862	0.146121	0.322338
H	-5.767911	4.008852	-0.360183
H	5.071266	-5.202318	2.032818
H	6.947687	-3.274619	-1.295092
H	6.964004	-5.100371	0.388332
H	-6.198283	-0.902522	-0.214611
H	-7.932260	2.946545	-0.890902
H	-8.156761	0.478761	-0.829541

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	1.403860
O1	C8	1.347192
O2	C5	1.424548
O2	C12	1.334786
O3	C15	1.360326
O3	C11	1.368696
N4	C20	1.330217
N4	C12	1.314605
C5	C7	1.519012
C5	H25	1.094487
C5	C6	1.514333
C6	H26	1.097934
C6	H27	1.097359
C7	H30	1.088562
C7	H29	1.088694
C7	H28	1.090908
C8	C9	1.393937
C8	C10	1.391815
C9	H31	1.082061
C9	C13	1.381407
C10	C14	1.388866
C10	H32	1.081151
C11	C14	1.383762
C11	C13	1.388174
C12	C16	1.400570
C13	H33	1.082146
C14	H34	1.082594
C15	C18	1.390480
C15	C17	1.390023
C16	H35	1.080994
C16	C19	1.375978
C17	H36	1.081939
C17	C22	1.387754
C18	H37	1.082148
C18	C23	1.384299
C19	H38	1.082191
C19	C21	1.393410
C20	H39	1.084091
C20	C21	1.378863
C21	H40	1.080386
C22	H41	1.082172
C22	C24	1.385930
C23	H42	1.082170
C23	C24	1.387978
C24	H43	1.081447

Total SCF energy

	Value	Units
Total Energy	-1054.05697244	Eh
Nuclear Repulsion	1816.65577259	Eh
Electronic Energy	-2870.71274502	Eh
One Electron Energy	-5039.34868999	Eh
Two Electron Energy	2168.63594497	Eh
Potential Energy	-2103.58341729	Eh
Kinetic Energy	1049.52644485	Eh
Virial Ratio	2.00431674
Dispersion correction	-0.017191208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36457	-4.83813	0.52645
y	-2.29267	1.57883	-0.71384
z	-3.05070	2.76808	-0.28262
μ [Debye]			2.36617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05697244	Eh
Final Single Point Energy	-1054.07416365
Nuclear Repulsion	1816.65577259	Eh
Dispersion correction	-0.017191208	Eh

Report data

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