Pyriproxyfen_CONF354_gas

Title:	Pyriproxyfen_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349297
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_CONF354_gas
O	2.080077	1.769607	-1.028732
O	3.262920	-0.234539	0.763439
O	-2.820421	0.232174	0.953844
N	3.452546	-2.138434	-0.503921
C	3.996072	0.495202	-0.216319
C	3.114632	0.887666	-1.395760
C	4.583750	1.695362	0.499635
C	0.897855	1.307519	-0.561592
C	0.104357	2.247005	0.096617
C	0.415395	0.014072	-0.726984
C	-1.612319	0.605469	0.423944
C	3.023993	-1.535094	0.583336
C	-1.140510	1.901296	0.585568
C	-0.837124	-0.329421	-0.235068
C	-3.967729	0.631877	0.343737
C	2.307103	-2.187942	1.593477
C	-4.012100	1.189882	-0.928600
C	-5.143402	0.435810	1.062280
C	2.061247	-3.532109	1.435711
C	3.207185	-3.440436	-0.638893
C	2.522098	-4.187922	0.294705
C	-5.239132	1.549463	-1.470225
C	-6.357478	0.797180	0.505847
C	-6.415006	1.358292	-0.763444
H	4.801725	-0.128253	-0.617831
H	3.733505	1.434437	-2.110904
H	2.749243	-0.000926	-1.915001
H	5.167559	2.297799	-0.196191
H	3.808914	2.329735	0.927160
H	5.247568	1.376557	1.302253
H	0.479831	3.253556	0.226581
H	0.988834	-0.749066	-1.233744
H	-1.743927	2.636572	1.102628
H	-1.203670	-1.339882	-0.360067
H	1.961953	-1.638400	2.457707
H	-3.105741	1.343940	-1.498897
H	-5.093902	0.001305	2.052392
H	1.511817	-4.073326	2.194963
H	3.581774	-3.899265	-1.546820
H	2.348591	-5.242907	0.139009
H	-5.267492	1.982328	-2.461923
H	-7.266603	0.641596	1.072254
H	-7.365430	1.641461	-1.194706

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	1.408131
O1	C8	1.352551
O2	C5	1.424766
O2	C12	1.334529
O3	C15	1.359525
O3	C11	1.371005
N4	C12	1.315220
N4	C20	1.331777
C5	C7	1.516028
C5	C6	1.523826
C5	H25	1.094982
C6	H26	1.092425
C6	H27	1.092115
C7	H28	1.089925
C7	H29	1.088842
C7	H30	1.089260
C8	C9	1.394816
C8	C10	1.390369
C9	H31	1.082135
C9	C13	1.381406
C10	H32	1.080749
C10	C14	1.388803
C11	C14	1.381754
C11	C13	1.388486
C12	C16	1.400188
C13	H33	1.082633
C14	H34	1.082133
C15	C17	1.390029
C15	C18	1.391745
C16	C19	1.375544
C16	H35	1.080749
C17	C22	1.388619
C17	H36	1.081878
C18	C23	1.383541
C18	H37	1.082389
C19	H38	1.082244
C19	C21	1.394406
C20	H39	1.084054
C20	C21	1.378291
C21	H40	1.080435
C22	H41	1.082424
C22	C24	1.385195
C23	H42	1.082373
C23	C24	1.388977
C24	H43	1.081424

Total SCF energy

	Value	Units
Total Energy	-1054.05483192	Eh
Nuclear Repulsion	1939.77488590	Eh
Electronic Energy	-2993.82971783	Eh
One Electron Energy	-5285.76962366	Eh
Two Electron Energy	2291.93990583	Eh
Potential Energy	-2103.58097518	Eh
Kinetic Energy	1049.52614325	Eh
Virial Ratio	2.00431498
Dispersion correction	-0.020580525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.49997	-4.88648	0.61349
y	1.81956	-2.27052	-0.45096
z	-2.00402	1.87036	-0.13366
μ [Debye]			1.96493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05483192	Eh
Final Single Point Energy	-1054.07541245
Nuclear Repulsion	1939.7748859	Eh
Dispersion correction	-0.020580525	Eh

Report data

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